(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide

C29H34Cl2N2O2 — CID 91204322

IUPAC(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide
SMILESCC1=C2C(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C29H34Cl2N2O2/c1-15-10-18-20-6-5-8-28(20,3)9-7-21(18)29(4)13-19(26(34)16(2)24(15)29)27(35)33-25-22(30)11-17(14-32)12-23(25)31/h11-12,16,18-21H,5-10,13H2,1-4H3,(H,33,35)/t16?,18-,19?,20-,21+,28-,29+/m0/s1
InChIKeyOTSFFGNSXGBITQ-KRAQRMFJSA-N
MW513.51 g/mol
LogP7.59
Rot. Bonds2

About (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide

(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide (PubChem CID 91204322) has the molecular formula C29H34Cl2N2O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide
PubChem CID91204322
Molecular FormulaC29H34Cl2N2O2
Molecular Weight513.51 g/mol
Exact Mass512.20
IUPAC Name(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide
SMILESCC1=C2C(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C29H34Cl2N2O2/c1-15-10-18-20-6-5-8-28(20,3)9-7-21(18)29(4)13-19(26(34)16(2)24(15)29)27(35)33-25-22(30)11-17(14-32)12-23(25)31/h11-12,16,18-21H,5-10,13H2,1-4H3,(H,33,35)/t16?,18-,19?,20-,21+,28-,29+/m0/s1
InChIKeyOTSFFGNSXGBITQ-KRAQRMFJSA-N
XLogP7.59
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide?
The IUPAC name of (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide (CID 91204322) is (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide.
What is the SMILES notation for (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide?
The canonical SMILES for (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide is CC1=C2C(C)C(=O)C(C(=O)Nc3c(Cl)cc(C#N)cc3Cl)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1.
What is the InChIKey of (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide?
The InChIKey is OTSFFGNSXGBITQ-KRAQRMFJSA-N. The full InChI is InChI=1S/C29H34Cl2N2O2/c1-15-10-18-20-6-5-8-28(20,3)9-7-21(18)29(4)13-19(26(34)16(2)24(15)29)27(35)33-25-22(30)11-17(14-32)12-23(25)31/h11-12,16,18-21H,5-10,13H2,1-4H3,(H,33,35)/t16?,18-,19?,20-,21+,28-,29+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide?
(8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-N-(2,6-dichloro-4-cyanophenyl)-4,6,10,13-tetramethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxamide is sourced from PubChem (CID 91204322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).