(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H45NO3 — CID 129304721

IUPAC(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOCCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H45NO3/c1-32(2,3)17-18-34(37)16-15-30-28-13-9-24-21-26(36)12-14-27(24)31(28)29(22-33(30,34)4)23-7-10-25(11-8-23)35(5)19-20-38-6/h7-8,10-11,21,28-30,37H,9,12-16,19-20,22H2,1-6H3/t28-,29+,30-,33-,34+/m0/s1
InChIKeySLHWOMCDPOINSH-GAXVQCDJSA-N
MW515.74 g/mol
LogP6.45
Rot. Bonds5

About (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304721) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304721
Molecular FormulaC34H45NO3
Molecular Weight515.74 g/mol
Exact Mass515.34
IUPAC Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOCCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H45NO3/c1-32(2,3)17-18-34(37)16-15-30-28-13-9-24-21-26(36)12-14-27(24)31(28)29(22-33(30,34)4)23-7-10-25(11-8-23)35(5)19-20-38-6/h7-8,10-11,21,28-30,37H,9,12-16,19-20,22H2,1-6H3/t28-,29+,30-,33-,34+/m0/s1
InChIKeySLHWOMCDPOINSH-GAXVQCDJSA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304721) is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is COCCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SLHWOMCDPOINSH-GAXVQCDJSA-N. The full InChI is InChI=1S/C34H45NO3/c1-32(2,3)17-18-34(37)16-15-30-28-13-9-24-21-26(36)12-14-27(24)31(28)29(22-33(30,34)4)23-7-10-25(11-8-23)35(5)19-20-38-6/h7-8,10-11,21,28-30,37H,9,12-16,19-20,22H2,1-6H3/t28-,29+,30-,33-,34+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 515.74 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-11-[4-[2-methoxyethyl(methyl)amino]phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).