(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C28H44O7 — CID 101183557

IUPAC(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C28H44O7/c1-15(6-9-25(32)33)20-7-8-21-26-22(14-24(28(20,21)5)35-17(3)30)27(4)11-10-19(31)12-18(27)13-23(26)34-16(2)29/h15,18-24,26,31H,6-14H2,1-5H3,(H,32,33)/t15-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
InChIKeyIGHHTNVVZBEPAH-YCGCWMMUSA-N
MW492.65 g/mol
LogP4.59
Rot. Bonds6

About (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 101183557) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID101183557
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C
InChIInChI=1S/C28H44O7/c1-15(6-9-25(32)33)20-7-8-21-26-22(14-24(28(20,21)5)35-17(3)30)27(4)11-10-19(31)12-18(27)13-23(26)34-16(2)29/h15,18-24,26,31H,6-14H2,1-5H3,(H,32,33)/t15-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
InChIKeyIGHHTNVVZBEPAH-YCGCWMMUSA-N
XLogP4.59
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 95371723
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-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 102100306
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124906683
4-(3-hydroxy-7-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123214646
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70824975
4-[(12R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163059393

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 101183557) is (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C.
What is the InChIKey of (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is IGHHTNVVZBEPAH-YCGCWMMUSA-N. The full InChI is InChI=1S/C28H44O7/c1-15(6-9-25(32)33)20-7-8-21-26-22(14-24(28(20,21)5)35-17(3)30)27(4)11-10-19(31)12-18(27)13-23(26)34-16(2)29/h15,18-24,26,31H,6-14H2,1-5H3,(H,32,33)/t15-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1.
What are the key properties of (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 492.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 101183557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).