(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C32H48O6 — CID 122403606

IUPAC(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(C[C@@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C
InChIInChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,22-,25-,26+,27-,28+,30-,31+,32+/m1/s1
InChIKeyHSZZDXKMHGHKHY-FALDYCJZSA-N
MW528.73 g/mol
LogP6.12
Rot. Bonds7

About (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 122403606) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
PubChem CID122403606
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(C[C@@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C
InChIInChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,22-,25-,26+,27-,28+,30-,31+,32+/m1/s1
InChIKeyHSZZDXKMHGHKHY-FALDYCJZSA-N
XLogP6.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid with MolForge

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Related Compounds

(3R,4R,4aS,6bS,9R,10aS,11bR)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 163065069
(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 122403975
(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid
CID 122403608
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
2-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
CID 75218663
3-hydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74820654
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284136
[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 88848700
[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
2-[(5R,10S,13R,14R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 154790911

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The IUPAC name of (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 122403606) is (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.
What is the SMILES notation for (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The canonical SMILES for (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is C=C(CC[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(C[C@@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C.
What is the InChIKey of (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The InChIKey is HSZZDXKMHGHKHY-FALDYCJZSA-N. The full InChI is InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,22-,25-,26+,27-,28+,30-,31+,32+/m1/s1.
What are the key properties of (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 528.73 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 122403606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).