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

C52H88O7 — CID 165021000

About (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 165021000) has the molecular formula C52H88O7 and a molecular weight of 825.27 g/mol. Its IUPAC name is (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 165021000
• Molecular Formula: C52H88O7
• Molecular Weight: 825.27 g/mol
• Exact Mass: 824.65
• IUPAC Name: (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.COCOC1C[C@@H]2C[C@H](C)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H46O4.C25H42O3/c1-17-10-12-26(3)19(14-17)15-23(31-16-30-5)25-21-8-7-20(18(2)6-9-24(28)29)27(21,4)13-11-22(25)26;1-15(5-6-16(2)26)19-7-8-20-23-21(10-12-25(19,20)4)24(3)11-9-18(27)13-17(24)14-22(23)28/h17-23,25H,6-16H2,1-5H3,(H,28,29);15,17-23,27-28H,5-14H2,1-4H3/t17-,18-,19+,20-,21+,22+,23?,25+,26+,27-;15-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m11/s1
• InChIKey: LDULLJJATBCPDN-MCWZGCAXSA-N
• XLogP: 11.36
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.27
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-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 165021000) is (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.COCOC1C[C@@H]2C[C@H](C)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12.

What is the InChIKey of (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is LDULLJJATBCPDN-MCWZGCAXSA-N. The full InChI is InChI=1S/C27H46O4.C25H42O3/c1-17-10-12-26(3)19(14-17)15-23(31-16-30-5)25-21-8-7-20(18(2)6-9-24(28)29)27(21,4)13-11-22(25)26;1-15(5-6-16(2)26)19-7-8-20-23-21(10-12-25(19,20)4)24(3)11-9-18(27)13-17(24)14-22(23)28/h17-23,25H,6-16H2,1-5H3,(H,28,29);15,17-23,27-28H,5-14H2,1-4H3/t17-,18-,19+,20-,21+,22+,23?,25+,26+,27-;15-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m11/s1.

What are the key properties of (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 825.27 g/mol, XLogP of 11.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(3R,5S,7R,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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 165021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).