(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C41H66O9 — CID 153452358

IUPAC(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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[C@H]1C(OCCO[C@H]2CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H](O)CC23)OC2OC3(C)CCC4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C41H66O9/c1-23(8-12-35(43)44)28-10-11-31-27-22-34(33-21-26(42)13-16-39(33,5)32(27)14-17-38(28,31)4)45-19-20-46-36-25(3)30-9-7-24(2)29-15-18-40(6)48-37(47-36)41(29,30)50-49-40/h23-34,36-37,42H,7-22H2,1-6H3,(H,43,44)/t23-,24-,25-,26-,27?,28-,29?,30?,31?,32?,33?,34+,36?,37?,38-,39-,40?,41-/m1/s1
InChIKeyGDOAWGBOVAHXBD-RNDURQESSA-N
MW702.97 g/mol
LogP7.73
Rot. Bonds9

About (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 153452358) has the molecular formula C41H66O9 and a molecular weight of 702.97 g/mol. Its IUPAC name is (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 CID153452358
Molecular FormulaC41H66O9
Molecular Weight702.97 g/mol
Exact Mass702.47
IUPAC Name(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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[C@H]1C(OCCO[C@H]2CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H](O)CC23)OC2OC3(C)CCC4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C41H66O9/c1-23(8-12-35(43)44)28-10-11-31-27-22-34(33-21-26(42)13-16-39(33,5)32(27)14-17-38(28,31)4)45-19-20-46-36-25(3)30-9-7-24(2)29-15-18-40(6)48-37(47-36)41(29,30)50-49-40/h23-34,36-37,42H,7-22H2,1-6H3,(H,43,44)/t23-,24-,25-,26-,27?,28-,29?,30?,31?,32?,33?,34+,36?,37?,38-,39-,40?,41-/m1/s1
InChIKeyGDOAWGBOVAHXBD-RNDURQESSA-N
XLogP7.73
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.97
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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

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

Launch Full Analysis

Related Compounds

(4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153452368
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 164612953
(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153452334
2-[[(4R)-4-[(3R,7S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
CID 153452338
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-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 143500829
(4S)-4-[(3R,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-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 11036620
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-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 175255480
4-[(5R,10R,13R)-3,6-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 5318383
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14R,17S)-3,6-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 125124363
(4R)-4-[(3R,5R,6S,8S,9R,10R,13R,14R,17R)-3,6-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 42552774
(2R)-2-methyl-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoic acid
CID 14563722

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 153452358) is (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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[C@H]1C(OCCO[C@H]2CC3C(CC[C@@]4(C)C3CC[C@@H]4[C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H](O)CC23)OC2OC3(C)CCC4[C@H](C)CCC1[C@@]24OO3.
What is the InChIKey of (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 GDOAWGBOVAHXBD-RNDURQESSA-N. The full InChI is InChI=1S/C41H66O9/c1-23(8-12-35(43)44)28-10-11-31-27-22-34(33-21-26(42)13-16-39(33,5)32(27)14-17-38(28,31)4)45-19-20-46-36-25(3)30-9-7-24(2)29-15-18-40(6)48-37(47-36)41(29,30)50-49-40/h23-34,36-37,42H,7-22H2,1-6H3,(H,43,44)/t23-,24-,25-,26-,27?,28-,29?,30?,31?,32?,33?,34+,36?,37?,38-,39-,40?,41-/m1/s1.
What are the key properties of (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 702.97 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,6S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-[2-[[(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]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 153452358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).