(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

C24H40O6 — CID 67052817

IUPAC(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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)C(O)(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O6/c1-14(4-9-20(25)26)17-7-8-18-16-6-5-15-12-23(27,28)24(29,30)13-22(15,3)19(16)10-11-21(17,18)2/h14-19,27-30H,4-13H2,1-3H3,(H,25,26)/t14-,15?,16+,17-,18+,19+,21-,22+/m1/s1
InChIKeyLCKZBBSQSNDCRH-QBBSXHCISA-N
MW424.58 g/mol
LogP3.12
Rot. Bonds4

About (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

(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 (PubChem CID 67052817) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67052817
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)C(O)(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O6/c1-14(4-9-20(25)26)17-7-8-18-16-6-5-15-12-23(27,28)24(29,30)13-22(15,3)19(16)10-11-21(17,18)2/h14-19,27-30H,4-13H2,1-3H3,(H,25,26)/t14-,15?,16+,17-,18+,19+,21-,22+/m1/s1
InChIKeyLCKZBBSQSNDCRH-QBBSXHCISA-N
XLogP3.12
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
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-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69208303
(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
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,5S,8R,9R,10S,13R,14S,17R)-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 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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 6604247
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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 102254573
(4R)-4-[(1S,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-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 5283815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)C(O)(O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is LCKZBBSQSNDCRH-QBBSXHCISA-N. The full InChI is InChI=1S/C24H40O6/c1-14(4-9-20(25)26)17-7-8-18-16-6-5-15-12-23(27,28)24(29,30)13-22(15,3)19(16)10-11-21(17,18)2/h14-19,27-30H,4-13H2,1-3H3,(H,25,26)/t14-,15?,16+,17-,18+,19+,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.58 g/mol, XLogP of 3.12, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67052817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).