(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C54H76NO10P — CID 89373914

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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 89373914) has the molecular formula C54H76NO10P and a molecular weight of 930.17 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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: 89373914
• Molecular Formula: C54H76NO10P
• Molecular Weight: 930.17 g/mol
• Exact Mass: 929.52
• IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OP(=O)(O)O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)C([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
• InChI: InChI=1S/C54H76NO10P/c1-7-22-54(60)24-21-43-40-15-11-34-27-37(56)14-16-39(34)49(40)41(31-52(43,54)4)33-9-12-36(13-10-33)55(6)25-26-64-38-20-23-51(3)35(28-38)29-46(65-66(61,62)63)50-44-18-17-42(32(2)8-19-48(58)59)53(44,5)47(57)30-45(50)51/h9-10,12-13,27,32,35,38,40-47,50,57,60H,8,11,14-21,23-26,28-31H2,1-6H3,(H,58,59)(H2,61,62,63)/t32-,35+,38+,40?,41-,42?,43?,44+,45+,46-,47+,50+,51+,52+,53-,54+/m1/s1
• InChIKey: IFNYVEUTDXVKHG-KDZVDYABSA-N
• XLogP: 9.38
• TPSA: 174.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.17
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 89373914) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](OP(=O)(O)O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)C([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C.

What is the InChIKey of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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 IFNYVEUTDXVKHG-KDZVDYABSA-N. The full InChI is InChI=1S/C54H76NO10P/c1-7-22-54(60)24-21-43-40-15-11-34-27-37(56)14-16-39(34)49(40)41(31-52(43,54)4)33-9-12-36(13-10-33)55(6)25-26-64-38-20-23-51(3)35(28-38)29-46(65-66(61,62)63)50-44-18-17-42(32(2)8-19-48(58)59)53(44,5)47(57)30-45(50)51/h9-10,12-13,27,32,35,38,40-47,50,57,60H,8,11,14-21,23-26,28-31H2,1-6H3,(H,58,59)(H2,61,62,63)/t32-,35+,38+,40?,41-,42?,43?,44+,45+,46-,47+,50+,51+,52+,53-,54+/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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 930.17 g/mol, XLogP of 9.38, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-phosphonooxy-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 89373914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).