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

C55H78NO11P — CID 58743789

IUPAC(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC#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](OCOP(=O)(O)O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIInChI=1S/C55H78NO11P/c1-7-22-55(61)24-21-44-41-15-11-35-27-38(57)14-16-40(35)50(41)42(31-53(44,55)4)34-9-12-37(13-10-34)56(6)25-26-65-39-20-23-52(3)36(28-39)29-47(66-32-67-68(62,63)64)51-45-18-17-43(33(2)8-19-49(59)60)54(45,5)48(58)30-46(51)52/h9-10,12-13,27,33,36,39,41-48,51,58,61H,8,11,14-21,23-26,28-32H2,1-6H3,(H,59,60)(H2,62,63,64)/t33-,36+,39+,41?,42-,43-,44?,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1
InChIKeyNZNCQHKQXIKGHR-JCIMLDMESA-N
MW960.20 g/mol
LogP9.35
Rot. Bonds14

About (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-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 58743789) has the molecular formula C55H78NO11P and a molecular weight of 960.20 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID58743789
Molecular FormulaC55H78NO11P
Molecular Weight960.20 g/mol
Exact Mass959.53
IUPAC Name(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC#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](OCOP(=O)(O)O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIInChI=1S/C55H78NO11P/c1-7-22-55(61)24-21-44-41-15-11-35-27-38(57)14-16-40(35)50(41)42(31-53(44,55)4)34-9-12-37(13-10-34)56(6)25-26-65-39-20-23-52(3)36(28-39)29-47(66-32-67-68(62,63)64)51-45-18-17-43(33(2)8-19-49(59)60)54(45,5)48(58)30-46(51)52/h9-10,12-13,27,33,36,39,41-48,51,58,61H,8,11,14-21,23-26,28-32H2,1-6H3,(H,59,60)(H2,62,63,64)/t33-,36+,39+,41?,42-,43-,44?,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1
InChIKeyNZNCQHKQXIKGHR-JCIMLDMESA-N
XLogP9.35
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.20
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 58743789) is (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-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](OCOP(=O)(O)O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([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,17R)-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-(phosphonooxymethoxy)-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 NZNCQHKQXIKGHR-JCIMLDMESA-N. The full InChI is InChI=1S/C55H78NO11P/c1-7-22-55(61)24-21-44-41-15-11-35-27-38(57)14-16-40(35)50(41)42(31-53(44,55)4)34-9-12-37(13-10-34)56(6)25-26-65-39-20-23-52(3)36(28-39)29-47(66-32-67-68(62,63)64)51-45-18-17-43(33(2)8-19-49(59)60)54(45,5)48(58)30-46(51)52/h9-10,12-13,27,33,36,39,41-48,51,58,61H,8,11,14-21,23-26,28-32H2,1-6H3,(H,59,60)(H2,62,63,64)/t33-,36+,39+,41?,42-,43-,44?,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1.
What are the key properties of (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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)-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-(phosphonooxymethoxy)-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 960.20 g/mol, XLogP of 9.35, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-(phosphonooxymethoxy)-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 58743789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).