(4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C82H144O15 — CID 158031122

About (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

(4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 158031122) has the molecular formula C82H144O15 and a molecular weight of 1370.04 g/mol. Its IUPAC name is (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 158031122
• Molecular Formula: C82H144O15
• Molecular Weight: 1370.04 g/mol
• Exact Mass: 1369.05
• IUPAC Name: (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C.C.C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(O)C2[C@@]2(C)CCCC[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CC(O)C2[C@@]2(C)CCC(=O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)OO)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C27H44O5.C26H44O6.C26H44O4.3CH4/c1-6-17-20-13-16(28)11-12-26(20,3)24-21(29)14-27(4)18(15(2)7-10-22(30)32-5)8-9-19(27)23(24)25(17)31;1-5-16-19-12-15(27)10-11-25(19,3)23-20(28)13-26(4)17(14(2)6-9-21(29)32-31)7-8-18(26)22(23)24(16)30;1-5-16-18-8-6-7-13-25(18,3)23-20(27)14-26(4)17(15(2)9-12-21(28)29)10-11-19(26)22(23)24(16)30;;;/h15,17-21,23-25,29,31H,6-14H2,1-5H3;14-20,22-24,27-28,30-31H,5-13H2,1-4H3;15-20,22-24,27,30H,5-14H2,1-4H3,(H,28,29);3*1H4/t15-,17-,18-,19?,20+,21?,23?,24?,25?,26+,27-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;15-,16-,17-,18+,19?,20?,22?,23?,24?,25+,26-;;;/m111.../s1
• InChIKey: FHENJISVFDLQIE-WCZYDEFSSA-N
• XLogP: 15.42
• TPSA: 268.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.04
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 158031122) is (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C.C.C.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC(O)C2[C@@]2(C)CCCC[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)CC(O)C2[C@@]2(C)CCC(=O)C[C@@H]12.CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC(=O)OO)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is FHENJISVFDLQIE-WCZYDEFSSA-N. The full InChI is InChI=1S/C27H44O5.C26H44O6.C26H44O4.3CH4/c1-6-17-20-13-16(28)11-12-26(20,3)24-21(29)14-27(4)18(15(2)7-10-22(30)32-5)8-9-19(27)23(24)25(17)31;1-5-16-19-12-15(27)10-11-25(19,3)23-20(28)13-26(4)17(14(2)6-9-21(29)32-31)7-8-18(26)22(23)24(16)30;1-5-16-18-8-6-7-13-25(18,3)23-20(27)14-26(4)17(15(2)9-12-21(28)29)10-11-19(26)22(23)24(16)30;;;/h15,17-21,23-25,29,31H,6-14H2,1-5H3;14-20,22-24,27-28,30-31H,5-13H2,1-4H3;15-20,22-24,27,30H,5-14H2,1-4H3,(H,28,29);3*1H4/t15-,17-,18-,19?,20+,21?,23?,24?,25?,26+,27-;14-,15-,16-,17-,18?,19+,20?,22?,23?,24?,25+,26-;15-,16-,17-,18+,19?,20?,22?,23?,24?,25+,26-;;;/m111.../s1.

What are the key properties of (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

(4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1370.04 g/mol, XLogP of 15.42, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-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;(4R)-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentaneperoxoic acid;methane;methyl (4R)-4-[(5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7,11-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 158031122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).