(4R)-N,N-diethyl-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]pentanamide

C28H47NO2 — CID 71771041

IUPAC(4R)-N,N-diethyl-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]pentanamide
SMILESCCN(CC)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/C28H47NO2/c1-6-29(7-2)26(31)13-8-19(3)23-11-12-24-22-10-9-20-18-21(30)14-16-27(20,4)25(22)15-17-28(23,24)5/h9,19,21-25,30H,6-8,10-18H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyUHXLQEAPQSOPCF-JDTILAPWSA-N
MW429.69 g/mol
LogP6.21
Rot. Bonds6

About (4R)-N,N-diethyl-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]pentanamide

(4R)-N,N-diethyl-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]pentanamide (PubChem CID 71771041) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (4R)-N,N-diethyl-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]pentanamide.

Molecular Properties

Compound Name(4R)-N,N-diethyl-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]pentanamide
PubChem CID71771041
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(4R)-N,N-diethyl-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]pentanamide
SMILESCCN(CC)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/C28H47NO2/c1-6-29(7-2)26(31)13-8-19(3)23-11-12-24-22-10-9-20-18-21(30)14-16-27(20,4)25(22)15-17-28(23,24)5/h9,19,21-25,30H,6-8,10-18H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyUHXLQEAPQSOPCF-JDTILAPWSA-N
XLogP6.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-N,N-diethyl-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]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N,N-diethyl-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]pentanamide?
The IUPAC name of (4R)-N,N-diethyl-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]pentanamide (CID 71771041) is (4R)-N,N-diethyl-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]pentanamide.
What is the SMILES notation for (4R)-N,N-diethyl-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]pentanamide?
The canonical SMILES for (4R)-N,N-diethyl-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]pentanamide is CCN(CC)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,N-diethyl-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]pentanamide?
The InChIKey is UHXLQEAPQSOPCF-JDTILAPWSA-N. The full InChI is InChI=1S/C28H47NO2/c1-6-29(7-2)26(31)13-8-19(3)23-11-12-24-22-10-9-20-18-21(30)14-16-27(20,4)25(22)15-17-28(23,24)5/h9,19,21-25,30H,6-8,10-18H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of (4R)-N,N-diethyl-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]pentanamide?
(4R)-N,N-diethyl-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]pentanamide has a molecular weight of 429.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N,N-diethyl-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]pentanamide is sourced from PubChem (CID 71771041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).