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

C32H50O6 — CID 67457491

IUPAC(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=COC(CO[C@H]1C[C@H]2[C@@H](CC[C@@H]3CCCC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C)(OC=C)OC=C
InChIInChI=1S/C32H50O6/c1-7-36-32(37-8-2,38-9-3)21-35-28-20-27-24(15-14-23-12-10-11-19-30(23,27)5)26-17-16-25(31(26,28)6)22(4)13-18-29(33)34/h7-9,22-28H,1-3,10-21H2,4-6H3,(H,33,34)/t22-,23+,24+,25-,26+,27+,28+,30+,31-/m1/s1
InChIKeyMXPKJXVAMPUVKW-SRDZJQJYSA-N
MW530.75 g/mol
LogP7.67
Rot. Bonds13

About (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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 67457491) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID67457491
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=COC(CO[C@H]1C[C@H]2[C@@H](CC[C@@H]3CCCC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C)(OC=C)OC=C
InChIInChI=1S/C32H50O6/c1-7-36-32(37-8-2,38-9-3)21-35-28-20-27-24(15-14-23-12-10-11-19-30(23,27)5)26-17-16-25(31(26,28)6)22(4)13-18-29(33)34/h7-9,22-28H,1-3,10-21H2,4-6H3,(H,33,34)/t22-,23+,24+,25-,26+,27+,28+,30+,31-/m1/s1
InChIKeyMXPKJXVAMPUVKW-SRDZJQJYSA-N
XLogP7.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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

methyl 4-[12-(2-ethenoxyethoxy)-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 91356043
(4R)-4-[(8R,9S,10S,12R,13R,14S,17R)-12-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 154275581
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
methyl (4S)-4-[(5S,10S,12S,13R,17R)-12-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]pentanoate
CID 2754263
methyl (4S)-4-[(5S,8S,9S,10S,12S,13R,14R,17R)-12-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]pentanoate
CID 11888204
methyl (4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-12-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]pentanoate
CID 7173421
CID 23631371
CID 23631371
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454241
4-[(3S,10S,12S,13R)-12-hydroxy-10,13-dimethyl-3-prop-2-enoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154428173
(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-acetyloxy-12-tert-butylperoxy-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 53307111
(4R)-4-[(3R,9S,12S,14S)-3,12-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 126672053
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-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 7000965

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 67457491) is (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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=COC(CO[C@H]1C[C@H]2[C@@H](CC[C@@H]3CCCC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@@]12C)(OC=C)OC=C.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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 MXPKJXVAMPUVKW-SRDZJQJYSA-N. The full InChI is InChI=1S/C32H50O6/c1-7-36-32(37-8-2,38-9-3)21-35-28-20-27-24(15-14-23-12-10-11-19-30(23,27)5)26-17-16-25(31(26,28)6)22(4)13-18-29(33)34/h7-9,22-28H,1-3,10-21H2,4-6H3,(H,33,34)/t22-,23+,24+,25-,26+,27+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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 530.75 g/mol, XLogP of 7.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-[2,2,2-tris(ethenoxy)ethoxy]-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 67457491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).