(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate

• ChemBase ID: 104819
• Molecular Formular: C29H44O5
• Molecular Mass: 472.65666
• Monoisotopic Mass: 472.31887451
• SMILES: [C@@H]12[C@@]3([C@@H](C[C@@H]1O[C@@]1([C@H]2C)CC[C@H](CO1)C)[C@H]1[C@H](CC3=O)[C@@]2([C@@H](CC1)C[C@H](CC2)OC(=O)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1
• InChIKey: CVKZWRTYHCDWTE-RSEFXUKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate; (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate
• IUPAC Traditional name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate; (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate
• Synonyms: HECOGENIN ACETATE; (-)-Hecogenin acetate; Hecogenin acetate; (-)-龙舌兰皂苷乙酯; 龙舌兰皂苷乙酯

Database IDs

• CAS Number: 915-35-5
• EC Number: 213-021-7
• MDL Number: MFCD00005088
• PubChem SID: 162091839; 24895633
• PubChem CID: 101906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.106727
• LogD (pH = 7.4): 5.106727
• Log P: 5.106727
• Molar Refractivity: 129.2606 cm^3
• Polarizability: 51.996895 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 246-248 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -6.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90%; 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C29H44O5

DETAILS

MP Biomedicals - 05206544

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157297

Crystalline