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

C25H42O4 — CID 155066892

IUPAC4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C25H42O4/c1-24-13-11-20-23(19(24)9-8-16(24)6-5-7-22(26)27)21(29-4)15-17-14-18(28-3)10-12-25(17,20)2/h16-21,23H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1
InChIKeyUQQJITQHWYGKKW-UXBIHXFWSA-N
MW406.61 g/mol
LogP5.54
Rot. Bonds6

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

4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 155066892) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID155066892
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C25H42O4/c1-24-13-11-20-23(19(24)9-8-16(24)6-5-7-22(26)27)21(29-4)15-17-14-18(28-3)10-12-25(17,20)2/h16-21,23H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1
InChIKeyUQQJITQHWYGKKW-UXBIHXFWSA-N
XLogP5.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-17-(4-amino-4-oxobutyl)-7-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 155066893
4-[(8S)-7-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]butanoic acid
CID 138654434
4-(7-ethoxy-3-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 134253546
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dimethoxy-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 130361989
4-(6,7-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)butanoic acid
CID 144848710
4-[(6R,7R,9S)-6,7-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]butanoic acid
CID 142492674
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
4-[(3R,5R,10S,17S)-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]butanoic acid
CID 145414536
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
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
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
4-[(6R)-7-hydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145364623

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid (CID 155066892) is 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](OC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12.
What is the InChIKey of 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is UQQJITQHWYGKKW-UXBIHXFWSA-N. The full InChI is InChI=1S/C25H42O4/c1-24-13-11-20-23(19(24)9-8-16(24)6-5-7-22(26)27)21(29-4)15-17-14-18(28-3)10-12-25(17,20)2/h16-21,23H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18+,19-,20-,21-,23-,24+,25-/m0/s1.
What are the key properties of 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid?
4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 406.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,7S,8S,9S,10S,13R,14S,17S)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 155066892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).