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

C55H77NO8 — CID 70685018

IUPAC(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](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/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1
InChIKeyAJRJLOHHFYPQDN-OKUGAFEBSA-N
MW880.22 g/mol
LogP8.89
Rot. Bonds13

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

(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid (PubChem CID 70685018) has the molecular formula C55H77NO8 and a molecular weight of 880.22 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid
PubChem CID70685018
Molecular FormulaC55H77NO8
Molecular Weight880.22 g/mol
Exact Mass879.56
IUPAC Name(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](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/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/t33-,36+,39+,41+,42-,43-,44+,45+,46+,47-,48+,51+,52+,53+,54-,55+/m1/s1
InChIKeyAJRJLOHHFYPQDN-OKUGAFEBSA-N
XLogP8.89
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.22
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid with MolForge

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Related Compounds

CID 9854142
CID 9854142
CID 25231294
CID 25231294
CID 25231295
CID 25231295
CID 25231634
CID 25231634
CID 25233572
CID 25233572
CID 25233573
CID 25233573
CID 44396250
CID 44396250
CID 44396251
CID 44396251
CID 44396253
CID 44396253
CID 44396254
CID 44396254
CID 44396282
CID 44396282
CID 44396283
CID 44396283

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid (CID 70685018) is (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOCCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](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,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid?
The InChIKey is AJRJLOHHFYPQDN-OKUGAFEBSA-N. The full InChI is InChI=1S/C55H77NO8/c1-7-55(62)23-21-44-41-15-11-35-28-38(57)14-16-40(35)50(41)42(32-53(44,55)4)34-9-12-37(13-10-34)56(6)24-25-63-26-27-64-39-20-22-52(3)36(29-39)30-47(58)51-45-18-17-43(33(2)8-19-49(60)61)54(45,5)48(59)31-46(51)52/h1,9-10,12-13,28,33,36,39,41-48,51,58-59,62H,8,11,14-27,29-32H2,2-6H3,(H,60,61)/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,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid?
(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid has a molecular weight of 880.22 g/mol, XLogP of 8.89, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[2-[4-[(8S,11R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]ethoxy]-7,12-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]pentanoic acid is sourced from PubChem (CID 70685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).