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

C31H48O4 — CID 10972937

IUPAC[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@H](OC(C)=O)[C@H]2C1
InChIInChI=1S/C31H48O4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(35-22(5)33)28-17-23(34-21(4)32)13-15-31(28,7)27(24)14-16-30(25,26)6/h14,18-20,23,25-26,28-29H,8-13,15-17H2,1-7H3/t20-,23+,25-,26+,28-,29+,30-,31-/m1/s1
InChIKeyDQYANGXLLPTDIF-DQQBEWNTSA-N
MW484.72 g/mol
LogP7.42
Rot. Bonds7

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

[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10972937) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10972937
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@H](OC(C)=O)[C@H]2C1
InChIInChI=1S/C31H48O4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(35-22(5)33)28-17-23(34-21(4)32)13-15-31(28,7)27(24)14-16-30(25,26)6/h14,18-20,23,25-26,28-29H,8-13,15-17H2,1-7H3/t20-,23+,25-,26+,28-,29+,30-,31-/m1/s1
InChIKeyDQYANGXLLPTDIF-DQQBEWNTSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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

[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125
[(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
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
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10972937) is [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@H](OC(C)=O)[C@H]2C1.
What is the InChIKey of [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DQYANGXLLPTDIF-DQQBEWNTSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(35-22(5)33)28-17-23(34-21(4)32)13-15-31(28,7)27(24)14-16-30(25,26)6/h14,18-20,23,25-26,28-29H,8-13,15-17H2,1-7H3/t20-,23+,25-,26+,28-,29+,30-,31-/m1/s1.
What are the key properties of [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 484.72 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10972937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).