(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide

C28H47NO3 — CID 145230776

IUPAC(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N(C)OC)C4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H47NO3/c1-7-28(31)17-16-26(3)20(18-28)9-10-21-23-12-11-22(27(23,4)15-14-24(21)26)19(2)8-13-25(30)29(5)32-6/h9,19,21-24,31H,7-8,10-18H2,1-6H3/t19-,21?,22-,23+,24+,26+,27?,28+/m1/s1
InChIKeyPRWOAAGYSSHZGT-FUNMVMNDSA-N
MW445.69 g/mol
LogP6.14
Rot. Bonds6

About (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide

(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide (PubChem CID 145230776) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
PubChem CID145230776
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Name(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N(C)OC)C4(C)CC[C@@H]32)C1
InChIInChI=1S/C28H47NO3/c1-7-28(31)17-16-26(3)20(18-28)9-10-21-23-12-11-22(27(23,4)15-14-24(21)26)19(2)8-13-25(30)29(5)32-6/h9,19,21-24,31H,7-8,10-18H2,1-6H3/t19-,21?,22-,23+,24+,26+,27?,28+/m1/s1
InChIKeyPRWOAAGYSSHZGT-FUNMVMNDSA-N
XLogP6.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide with MolForge

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Related Compounds

4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide
CID 123366953
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 139084852
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate
CID 170306320
4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 170306022
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-pyridin-2-ylpentan-1-one
CID 162495506
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-6-(4-hydroxybutoxy)hexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146233879
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135212163

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide?
The IUPAC name of (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide (CID 145230776) is (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide.
What is the SMILES notation for (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide?
The canonical SMILES for (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide is CC[C@]1(O)CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N(C)OC)C4(C)CC[C@@H]32)C1.
What is the InChIKey of (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide?
The InChIKey is PRWOAAGYSSHZGT-FUNMVMNDSA-N. The full InChI is InChI=1S/C28H47NO3/c1-7-28(31)17-16-26(3)20(18-28)9-10-21-23-12-11-22(27(23,4)15-14-24(21)26)19(2)8-13-25(30)29(5)32-6/h9,19,21-24,31H,7-8,10-18H2,1-6H3/t19-,21?,22-,23+,24+,26+,27?,28+/m1/s1.
What are the key properties of (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide?
(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide has a molecular weight of 445.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide is sourced from PubChem (CID 145230776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).