(1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

• ChemBase ID: 156484
• Molecular Formular: C53H83NO14
• Molecular Mass: 958.22442
• Monoisotopic Mass: 957.58135634
• SMILES: C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C[C@@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OCCO)C)/C)O)OC)C)C)/C)OC
• Canonical SMILES: OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@H]([C@@H]1OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@@H](OC)/C(=C\C=C\C=C[C@H](C[C@H](C(=O)[C@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
• InChI: InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/t32-,34-,35-,36-,38-,39+,40+,41?,43-,44+,45+,46-,48-,49+,53-/m1/s1
• InChIKey: HKVAMNSJSFKALM-FSMDPTPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• IUPAC Traditional name: (1R,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^4,^9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• Synonyms: CERTICAN®; Everolimus; 依维莫司

Database IDs

• CAS Number: 159351-69-6
• MDL Number: MFCD07785165
• PubChem SID: 162250622; 24846110
• PubChem CID: 71312326

CALCULATED PROPERTIES

• Acid pKa: 9.96375
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 7.4038496
• LogD (pH = 7.4): 7.4026814
• Log P: 7.4038644
• Molar Refractivity: 261.7067 cm^3
• Polarizability: 102.04239 Å^3
• Polar Surface Area: 204.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 2
• Risk Statements: 48/25
• Safety Statements: 45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H372-H412
• GHS Precautionary statements: P273-P314
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C53H83NO14

DETAILS

Sigma Aldrich - 07741

Analysis Note
Exact concentration and expiry date can be found on the certificate, included in each package.
Legal Information
CERTICAN is a registered trademark of Novartis AG