[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H40O9 — CID 162931088

IUPAC[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@]23O)C1
InChIInChI=1S/C27H40O9/c1-14(34-15(2)28)20-9-12-27(33)25(20,6)23(36-17(4)30)21(31)22-24(5)10-8-19(35-16(3)29)13-18(24)7-11-26(22,27)32/h7,14,19-23,31-33H,8-13H2,1-6H3/t14-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyYCBCUGZBCDSYID-SCYYUXRWSA-N
MW508.61 g/mol
LogP2.19
Rot. Bonds4

About [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162931088) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162931088
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@]23O)C1
InChIInChI=1S/C27H40O9/c1-14(34-15(2)28)20-9-12-27(33)25(20,6)23(36-17(4)30)21(31)22-24(5)10-8-19(35-16(3)29)13-18(24)7-11-26(22,27)32/h7,14,19-23,31-33H,8-13H2,1-6H3/t14-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyYCBCUGZBCDSYID-SCYYUXRWSA-N
XLogP2.19
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
1-[(8S,9S,10R,13S,14S,17S)-3,8,11,12,14-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57368371
[8,12,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162991717
17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol
CID 162913445
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11825914
1-[(3S,8S,9S,10R,11S,12S,13S,14S,17S)-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162980886
[(1S)-1-[(3S,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 3-phenylprop-2-enoate
CID 163005214
[17-acetyl-11-acetyloxy-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 162968816
[(3S,8R,9R,10R,12S,13R,14S,17S)-3,8,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1-oxo-2,3,4,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 163014423
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 14034172
[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573297
[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4607778

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 162931088) is [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@]23O)C1.
What is the InChIKey of [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is YCBCUGZBCDSYID-SCYYUXRWSA-N. The full InChI is InChI=1S/C27H40O9/c1-14(34-15(2)28)20-9-12-27(33)25(20,6)23(36-17(4)30)21(31)22-24(5)10-8-19(35-16(3)29)13-18(24)7-11-26(22,27)32/h7,14,19-23,31-33H,8-13H2,1-6H3/t14-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1.
What are the key properties of [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 508.61 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,11S,12S,13S,14R,17S)-12-acetyloxy-17-[(1R)-1-acetyloxyethyl]-8,11,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162931088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).