(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide

C33H50N2O2 — CID 169311958

IUPAC(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide
SMILESCCN(CCc1ccccn1)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50N2O2/c1-5-35(21-17-25-8-6-7-20-34-25)31(37)14-9-23(2)28-12-13-29-27-11-10-24-22-26(36)15-18-32(24,3)30(27)16-19-33(28,29)4/h6-8,10,20,23,26-30,36H,5,9,11-19,21-22H2,1-4H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyBIKXKXDHKAZUBT-ZWWVIQJBSA-N
MW506.78 g/mol
LogP6.83
Rot. Bonds8

About (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide

(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide (PubChem CID 169311958) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide.

Molecular Properties

Compound Name(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide
PubChem CID169311958
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC Name(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide
SMILESCCN(CCc1ccccn1)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H50N2O2/c1-5-35(21-17-25-8-6-7-20-34-25)31(37)14-9-23(2)28-12-13-29-27-11-10-24-22-26(36)15-18-32(24,3)30(27)16-19-33(28,29)4/h6-8,10,20,23,26-30,36H,5,9,11-19,21-22H2,1-4H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyBIKXKXDHKAZUBT-ZWWVIQJBSA-N
XLogP6.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide with MolForge

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Related Compounds

CID 118691578
CID 118691578
CID 10247264
CID 10247264
CID 44461174
CID 44461174
CID 118858331
CID 118858331
CID 10126599
CID 10126599
CID 10287404
CID 10287404
CID 10594248
CID 10594248
CID 10689427
CID 10689427
CID 44367009
CID 44367009
CID 44461240
CID 44461240
CID 66574393
CID 66574393
CID 137642412
CID 137642412

Frequently Asked Questions

What is the IUPAC name of (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide?
The IUPAC name of (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide (CID 169311958) is (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide.
What is the SMILES notation for (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide?
The canonical SMILES for (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide is CCN(CCc1ccccn1)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide?
The InChIKey is BIKXKXDHKAZUBT-ZWWVIQJBSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-5-35(21-17-25-8-6-7-20-34-25)31(37)14-9-23(2)28-12-13-29-27-11-10-24-22-26(36)15-18-32(24,3)30(27)16-19-33(28,29)4/h6-8,10,20,23,26-30,36H,5,9,11-19,21-22H2,1-4H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide?
(4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide has a molecular weight of 506.78 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-ethyl-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-pyridin-2-ylethyl)pentanamide is sourced from PubChem (CID 169311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).