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

C24H41NO6S — CID 146665143

IUPAC(4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2C3C(NS(=O)(=O)O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C24H41NO6S/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-32(29,30)31/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)(H,29,30,31)/t14-,15?,16-,17?,18+,19+,20?,22?,23?,24?/m1/s1
InChIKeyZCWQNMPTGAEWIZ-FMDQTNBTSA-N
MW471.66 g/mol
LogP3.88
Rot. Bonds6

About (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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 146665143) has the molecular formula C24H41NO6S and a molecular weight of 471.66 g/mol. Its IUPAC name is (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID146665143
Molecular FormulaC24H41NO6S
Molecular Weight471.66 g/mol
Exact Mass471.27
IUPAC Name(4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CC[C@H]2C3C(NS(=O)(=O)O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C24H41NO6S/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-32(29,30)31/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)(H,29,30,31)/t14-,15?,16-,17?,18+,19+,20?,22?,23?,24?/m1/s1
InChIKeyZCWQNMPTGAEWIZ-FMDQTNBTSA-N
XLogP3.88
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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)-3,12-dihydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146665661
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-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]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-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]pentanoic acid
CID 138107681
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-3,7-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]pentanoic acid
CID 90877147
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid
CID 168845547
4-[(5S,8S,14S,17R)-3,7-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]pentanoic acid
CID 134225134
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14R,17R)-3,7-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]pentanoic acid
CID 162953595
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-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]pentanoic acid
CID 54285959
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-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]pentanoic acid
CID 126672054
(4R)-4-[(3R,5R,10S,13R)-3-hydroxy-7,10,13-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 130196588

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 146665143) is (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)C1CC[C@H]2C3C(NS(=O)(=O)O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C.
What is the InChIKey of (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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 ZCWQNMPTGAEWIZ-FMDQTNBTSA-N. The full InChI is InChI=1S/C24H41NO6S/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-32(29,30)31/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)(H,29,30,31)/t14-,15?,16-,17?,18+,19+,20?,22?,23?,24?/m1/s1.
What are the key properties of (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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 471.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,9S,14S)-3-hydroxy-10,13-dimethyl-7-(sulfoamino)-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 146665143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).