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

C32H54O3 — CID 99574170

IUPAC[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)25-13-16-32(8)27-19-29(35-23(5)34)28-18-24(22(4)33)12-15-30(28,6)26(27)14-17-31(25,32)7/h20-21,24-29H,9-19H2,1-8H3/t21-,24-,25+,26-,27+,28+,29-,30+,31+,32-/m0/s1
InChIKeyALCYIRMOMQRMQP-ZNJMFOKQSA-N
MW486.78 g/mol
LogP8.24
Rot. Bonds7

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

[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 99574170) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID99574170
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12
InChIInChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)25-13-16-32(8)27-19-29(35-23(5)34)28-18-24(22(4)33)12-15-30(28,6)26(27)14-17-31(25,32)7/h20-21,24-29H,9-19H2,1-8H3/t21-,24-,25+,26-,27+,28+,29-,30+,31+,32-/m0/s1
InChIKeyALCYIRMOMQRMQP-ZNJMFOKQSA-N
XLogP8.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(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
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3R,4S,5R)-4-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 45044282
[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54577681
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-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 54578329
[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-5-fluoro-4-hydroxy-10,13-dimethyl-17-[(2R)-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 10528128
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-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 125035313
methyl [(8S,9R,10R,13S,14R,17S)-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonate
CID 144848827
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363
[(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,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate (CID 99574170) is [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12.
What is the InChIKey of [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is ALCYIRMOMQRMQP-ZNJMFOKQSA-N. The full InChI is InChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)25-13-16-32(8)27-19-29(35-23(5)34)28-18-24(22(4)33)12-15-30(28,6)26(27)14-17-31(25,32)7/h20-21,24-29H,9-19H2,1-8H3/t21-,24-,25+,26-,27+,28+,29-,30+,31+,32-/m0/s1.
What are the key properties of [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate?
[(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 486.78 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,8R,9S,10R,13R,14S,17R)-3-acetyl-10,13,14-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 99574170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).