(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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

C57H84N2O9 — CID 89194200

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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 (PubChem CID 89194200) has the molecular formula C57H84N2O9 and a molecular weight of 941.30 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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
• PubChem CID: 89194200
• Molecular Formula: C57H84N2O9
• Molecular Weight: 941.30 g/mol
• Exact Mass: 940.62
• IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC(=O)CCCN)C[C@@H]4C[C@@H](OCCN(C)c5ccc([C@H]6C[C@@]7(C)C(CC[C@]7(C)O)C7CCC8=CC(=O)CCC8=C76)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C57H84N2O9/c1-34(9-20-50(62)63)44-18-19-46-53-47(31-49(61)57(44,46)5)54(2)23-21-40(29-37(54)30-48(53)67-33-68-51(64)8-7-25-58)66-27-26-59(6)38-13-10-35(11-14-38)43-32-55(3)45(22-24-56(55,4)65)42-16-12-36-28-39(60)15-17-41(36)52(42)43/h10-11,13-14,28,34,37,40,42-49,53,61,65H,7-9,12,15-27,29-33,58H2,1-6H3,(H,62,63)/t34-,37+,40+,42?,43-,44-,45?,46+,47+,48-,49+,53+,54+,55+,56+,57-/m1/s1
• InChIKey: HZXXZRXMPMSJFV-VGNXBQKVSA-N
• XLogP: 9.52
• TPSA: 168.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.30
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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?

The IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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 89194200) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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.

What is the SMILES notation for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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?

The canonical SMILES for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC(=O)CCCN)C[C@@H]4C[C@@H](OCCN(C)c5ccc([C@H]6C[C@@]7(C)C(CC[C@]7(C)O)C7CCC8=CC(=O)CCC8=C76)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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?

The InChIKey is HZXXZRXMPMSJFV-VGNXBQKVSA-N. The full InChI is InChI=1S/C57H84N2O9/c1-34(9-20-50(62)63)44-18-19-46-53-47(31-49(61)57(44,46)5)54(2)23-21-40(29-37(54)30-48(53)67-33-68-51(64)8-7-25-58)66-27-26-59(6)38-13-10-35(11-14-38)43-32-55(3)45(22-24-56(55,4)65)42-16-12-36-28-39(60)15-17-41(36)52(42)43/h10-11,13-14,28,34,37,40,42-49,53,61,65H,7-9,12,15-27,29-33,58H2,1-6H3,(H,62,63)/t34-,37+,40+,42?,43-,44-,45?,46+,47+,48-,49+,53+,54+,55+,56+,57-/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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 has a molecular weight of 941.30 g/mol, XLogP of 9.52, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(4-aminobutanoyloxymethoxy)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-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 is sourced from PubChem (CID 89194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).