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

C26H40O6 — CID 87529255

IUPAC(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@](O)(C=O)CC1C[C@@]3(O)C=O
InChIInChI=1S/C26H40O6/c1-16(4-7-21(29)30)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(31,14-27)12-17(23)13-26(22,32)15-28/h14-20,22,31-32H,4-13H2,1-3H3,(H,29,30)/t16-,17?,18-,19+,20+,22+,23+,24-,25+,26-/m1/s1
InChIKeyQALGNNDOEMRDDJ-RPHVXPQSSA-N
MW448.60 g/mol
LogP3.62
Rot. Bonds6

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

(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 87529255) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID87529255
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@](O)(C=O)CC1C[C@@]3(O)C=O
InChIInChI=1S/C26H40O6/c1-16(4-7-21(29)30)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(31,14-27)12-17(23)13-26(22,32)15-28/h14-20,22,31-32H,4-13H2,1-3H3,(H,29,30)/t16-,17?,18-,19+,20+,22+,23+,24-,25+,26-/m1/s1
InChIKeyQALGNNDOEMRDDJ-RPHVXPQSSA-N
XLogP3.62
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123411903
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 171926737
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
4-[(5S,10S,13R)-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 130392407
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-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 59229683
ethane;(4R)-4-[(3R,17R)-3-formyloxy-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;methane
CID 167510356
4-[(3R,5R,9S,10S,13R)-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 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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 53393619
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3S,10S,13R)-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 155152908
(4R)-4-[(2S,3S,5R,7R,8R,9S,10S,13R,14S,17R)-2,3,7-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 5283847

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 87529255) is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@](O)(C=O)CC1C[C@@]3(O)C=O.
What is the InChIKey of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is QALGNNDOEMRDDJ-RPHVXPQSSA-N. The full InChI is InChI=1S/C26H40O6/c1-16(4-7-21(29)30)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(31,14-27)12-17(23)13-26(22,32)15-28/h14-20,22,31-32H,4-13H2,1-3H3,(H,29,30)/t16-,17?,18-,19+,20+,22+,23+,24-,25+,26-/m1/s1.
What are the key properties of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 448.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 87529255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).