(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

C31H41NO5 — CID 66549442

IUPAC(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCC3C4CCC5=CC(=O)/C(=C\O)C[C@]5(C)C4CC[C@@]32C)cc1OC
InChIInChI=1S/C31H41NO5/c1-30-13-11-24-22(7-6-21-16-26(34)20(18-33)17-31(21,24)2)23(30)8-9-25(30)29(35)32-14-12-19-5-10-27(36-3)28(15-19)37-4/h5,10,15-16,18,22-25,33H,6-9,11-14,17H2,1-4H3,(H,32,35)/b20-18-/t22?,23?,24?,25-,30+,31+/m1/s1
InChIKeyNZARDEZMUQULCR-HOVXJBRWSA-N
MW507.67 g/mol
LogP5.56
Rot. Bonds6

About (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 66549442) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID66549442
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CCC3C4CCC5=CC(=O)/C(=C\O)C[C@]5(C)C4CC[C@@]32C)cc1OC
InChIInChI=1S/C31H41NO5/c1-30-13-11-24-22(7-6-21-16-26(34)20(18-33)17-31(21,24)2)23(30)8-9-25(30)29(35)32-14-12-19-5-10-27(36-3)28(15-19)37-4/h5,10,15-16,18,22-25,33H,6-9,11-14,17H2,1-4H3,(H,32,35)/b20-18-/t22?,23?,24?,25-,30+,31+/m1/s1
InChIKeyNZARDEZMUQULCR-HOVXJBRWSA-N
XLogP5.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 66549442) is (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(CCNC(=O)[C@H]2CCC3C4CCC5=CC(=O)/C(=C\O)C[C@]5(C)C4CC[C@@]32C)cc1OC.
What is the InChIKey of (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is NZARDEZMUQULCR-HOVXJBRWSA-N. The full InChI is InChI=1S/C31H41NO5/c1-30-13-11-24-22(7-6-21-16-26(34)20(18-33)17-31(21,24)2)23(30)8-9-25(30)29(35)32-14-12-19-5-10-27(36-3)28(15-19)37-4/h5,10,15-16,18,22-25,33H,6-9,11-14,17H2,1-4H3,(H,32,35)/b20-18-/t22?,23?,24?,25-,30+,31+/m1/s1.
What are the key properties of (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
(2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 507.67 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,10R,13S,17S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(hydroxymethylidene)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 66549442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).