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1044904-10-0 molecular structure
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(19S)-8-{[bis(2H3)methylamino]methyl}-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

ChemBase ID: 178745
Molecular Formular: C23H23N3O5
Molecular Mass: 421.44582
Monoisotopic Mass: 421.16377085
SMILES and InChIs

SMILES:
O1C(=O)[C@](c2c(C1)c(=O)n1c(c2)c2c(C1)cc1c(n2)ccc(c1CN(C)C)O)(O)CC
Canonical SMILES:
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O
InChI:
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
InChIKey:
UCFGDBYHRUNTLO-QHCPKHFHSA-N

Cite this record

CBID:178745 http://www.chembase.cn/molecule-178745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(19S)-8-{[bis(2H3)methylamino]methyl}-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
IUPAC Traditional name
(19S)-8-{[bis(2H3)methylamino]methyl}-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
Synonyms
(4S)-10-[(Dimethylamino-d6)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3’,4’,6-7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
NSC-609669-d6
SKF-104864A-d6
Hycamtin-d6
Topotecan-d6
CAS Number
1044904-10-0
PubChem SID
164234655
PubChem CID
25241339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T542502 external link Add to cart
PubChem 25241339 external link
Data Source Data ID Price
TRC
T542502 external link Add to cart Please log in.
Data Source Data ID
PubChem 25241339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.999574  H Acceptors
H Donor LogD (pH = 5.5) -2.4005558 
LogD (pH = 7.4) -0.9559677  Log P -0.35709506 
Molar Refractivity 115.0161 cm3 Polarizability 44.844246 Å3
Polar Surface Area 103.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acidic Water expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>250°C(dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T542502 external link
Labelled Topotecan (T542500). A DNA topoisomerase I inhibitor; semisynthetic analog of Camptothecin. Antineoplastic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beijnen, J.H., et al.: J. Pharm. Biomed. Anal., 8, 789 (1990)
  • • BeiKingsburg, W.D., et al.: J. Med. Chem., 34, 98 (1990)
  • • Rowinsky, E.K., et al.: J. Clin. Oncol., 10, 647 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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