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

C80H110O13 — CID 10701615

About (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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 10701615) has the molecular formula C80H110O13 and a molecular weight of 1279.75 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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: 10701615
• Molecular Formula: C80H110O13
• Molecular Weight: 1279.75 g/mol
• Exact Mass: 1278.79
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOCc1ccccc1)[C@@H]1[C@@H]2C[C@H](OCOCc2ccccc2)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOCc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCOCc3ccccc3)[C@]12C
• InChI: InChI=1S/C80H110O13/c1-53(27-33-73(82)83)63-29-31-66-76-68(44-72(79(63,66)5)92-52-88-48-58-25-17-10-18-26-58)78(4)38-36-62(40-60(78)42-70(76)90-50-86-46-56-21-13-8-14-22-56)93-74(84)34-28-54(2)64-30-32-65-75-67(43-71(80(64,65)6)91-51-87-47-57-23-15-9-16-24-57)77(3)37-35-61(81)39-59(77)41-69(75)89-49-85-45-55-19-11-7-12-20-55/h7-26,53-54,59-72,75-76,81H,27-52H2,1-6H3,(H,82,83)/t53-,54-,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71+,72+,75+,76+,77+,78+,79-,80-/m1/s1
• InChIKey: FILASSRHBYKLJV-ZWYOERSBSA-N
• XLogP: 16.17
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.75
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 10701615) is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOCc1ccccc1)[C@@H]1[C@@H]2C[C@H](OCOCc2ccccc2)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOCc4ccccc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCOCc3ccccc3)[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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 FILASSRHBYKLJV-ZWYOERSBSA-N. The full InChI is InChI=1S/C80H110O13/c1-53(27-33-73(82)83)63-29-31-66-76-68(44-72(79(63,66)5)92-52-88-48-58-25-17-10-18-26-58)78(4)38-36-62(40-60(78)42-70(76)90-50-86-46-56-21-13-8-14-22-56)93-74(84)34-28-54(2)64-30-32-65-75-67(43-71(80(64,65)6)91-51-87-47-57-23-15-9-16-24-57)77(3)37-35-61(81)39-59(77)41-69(75)89-49-85-45-55-19-11-7-12-20-55/h7-26,53-54,59-72,75-76,81H,27-52H2,1-6H3,(H,82,83)/t53-,54-,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71+,72+,75+,76+,77+,78+,79-,80-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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 1279.75 g/mol, XLogP of 16.17, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-7,12-bis(phenylmethoxymethoxy)-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 10701615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).