[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C27H42O7 — CID 125030355

IUPAC[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C27H42O7/c1-15(32-16(2)28)21-7-8-22-20-10-12-27(31)13-19(33-17(3)29)9-11-26(27,6)24(20)23(34-18(4)30)14-25(21,22)5/h15,19-24,31H,7-14H2,1-6H3/t15-,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyFDUDUOISJCKURU-CZNPZYBMSA-N
MW478.63 g/mol
LogP4.19
Rot. Bonds4

About [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125030355) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125030355
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C27H42O7/c1-15(32-16(2)28)21-7-8-22-20-10-12-27(31)13-19(33-17(3)29)9-11-26(27,6)24(20)23(34-18(4)30)14-25(21,22)5/h15,19-24,31H,7-14H2,1-6H3/t15-,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyFDUDUOISJCKURU-CZNPZYBMSA-N
XLogP4.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17S)-11-acetyloxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22295968
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573437
[(3R,5S,8R,9S,10S,11S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032236
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
[17-(1-acetyloxyethyl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 632181
methyl (8S,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295667
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035903
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601374
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 12020359
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125030355) is [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O.
What is the InChIKey of [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FDUDUOISJCKURU-CZNPZYBMSA-N. The full InChI is InChI=1S/C27H42O7/c1-15(32-16(2)28)21-7-8-22-20-10-12-27(31)13-19(33-17(3)29)9-11-26(27,6)24(20)23(34-18(4)30)14-25(21,22)5/h15,19-24,31H,7-14H2,1-6H3/t15-,19-,20+,21+,22-,23-,24-,25-,26-,27+/m1/s1.
What are the key properties of [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 478.63 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10R,11R,13S,14R,17R)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125030355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).