[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

C32H54O5 — CID 163000353

IUPAC[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C32H54O5/c1-17(2)19(4)29(6)15-25(29)18(3)23-9-10-24-22-13-27(35)32(36)14-21(34)11-12-31(32,8)28(22)26(37-20(5)33)16-30(23,24)7/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1
InChIKeyHJSBKBOEMAXCAK-QBYLVNJPSA-N
MW518.78 g/mol
LogP5.59
Rot. Bonds5

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

[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 163000353) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID163000353
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C32H54O5/c1-17(2)19(4)29(6)15-25(29)18(3)23-9-10-24-22-13-27(35)32(36)14-21(34)11-12-31(32,8)28(22)26(37-20(5)33)16-30(23,24)7/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1
InChIKeyHJSBKBOEMAXCAK-QBYLVNJPSA-N
XLogP5.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3,5,6,16-tetrahydroxy-10,13-dimethyl-17-(4,5,6-trimethylheptan-2-ylidene)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162870950
[(1S,2R,5S,7S,9R,11S,12S,15R,16R,17S,18S)-5,18-dihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
CID 11038597
[(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 102269964
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 174856038
[(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-3,5,11-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 163136556
[(3S,6R)-2,3-dimethyl-6-[(5R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 23426627
[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 46861674
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 141110180
[(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
[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 125031493
(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 162853728
10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 75241302

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 163000353) is [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]21.
What is the InChIKey of [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is HJSBKBOEMAXCAK-QBYLVNJPSA-N. The full InChI is InChI=1S/C32H54O5/c1-17(2)19(4)29(6)15-25(29)18(3)23-9-10-24-22-13-27(35)32(36)14-21(34)11-12-31(32,8)28(22)26(37-20(5)33)16-30(23,24)7/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-/m0/s1.
What are the key properties of [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 518.78 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 163000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).