[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H38O6 — CID 124920327

IUPAC[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@]2(C)C1
InChIInChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h8,15,19-20,22-23H,7,9-14H2,1-6H3/t15-,19-,20-,22-,23+,26+,27+/m1/s1
InChIKeyBTYALRODHXHJKS-RCWLWDLUSA-N
MW458.60 g/mol
LogP5.26
Rot. Bonds4

About [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124920327) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124920327
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@]2(C)C1
InChIInChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h8,15,19-20,22-23H,7,9-14H2,1-6H3/t15-,19-,20-,22-,23+,26+,27+/m1/s1
InChIKeyBTYALRODHXHJKS-RCWLWDLUSA-N
XLogP5.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,5S,10S,13S,14R,17R)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032359
[11-acetyloxy-17-(1-benzoyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 3545912
methyl (4S)-4-[(3R,5R,10S,13R,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124924730
[(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
[(3S,3aS,5aS,5bR,8S,9aS,10Z,10aR,10bS)-3-[(1R)-1-acetyloxyethyl]-10-hydroxyimino-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 101442386
[(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
[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
[(3R,5S,10S,13S,14S,17R)-17-[(1S)-1-benzoyloxyethyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 125032260
[(3R,5S,8R,10S,13R,14S,17S)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030278
[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031064
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124920327) is [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@]2(C)C1.
What is the InChIKey of [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BTYALRODHXHJKS-RCWLWDLUSA-N. The full InChI is InChI=1S/C27H38O6/c1-15(31-16(2)28)22-9-10-23-21-8-7-19-13-20(32-17(3)29)11-12-26(19,5)25(21)24(33-18(4)30)14-27(22,23)6/h8,15,19-20,22-23H,7,9-14H2,1-6H3/t15-,19-,20-,22-,23+,26+,27+/m1/s1.
What are the key properties of [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,10S,13R,14R,17S)-11-acetyloxy-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124920327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).