(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

C26H42ClNO2 — CID 139084852

IUPAC(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
SMILESCON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42ClNO2/c1-17(6-11-24(29)28(4)30-5)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyTYNPFQKGVRWILD-LXVLQKCJSA-N
MW436.08 g/mol
LogP6.61
Rot. Bonds5

About (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

(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 (PubChem CID 139084852) has the molecular formula C26H42ClNO2 and a molecular weight of 436.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139084852
Molecular FormulaC26H42ClNO2
Molecular Weight436.08 g/mol
Exact Mass435.29
IUPAC Name(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
SMILESCON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42ClNO2/c1-17(6-11-24(29)28(4)30-5)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyTYNPFQKGVRWILD-LXVLQKCJSA-N
XLogP6.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.08
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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
(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
(4R)-N-cyclobutyloxy-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-methylpentanamide
CID 169312276
(4R)-N-hydroxy-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-methylpentanamide
CID 169312682
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312024
(4R)-N-(cyclopropylmethyl)-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-methoxypentanamide
CID 169312811
3-chloro-10,13-dimethyl-17-(7-methyloctan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 123456030
(8S,10R,13R,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163850363
2-[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]pentanoyl-methoxyamino]acetic acid
CID 170305947
2-[[(4R)-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]pentanoyl]-methoxyamino]acetic acid
CID 169311964
N-butyl-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-methoxypentanamide
CID 169312408
methyl (4R)-4-[(3R,8S,9R,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]pentanoate
CID 11875337

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is TYNPFQKGVRWILD-LXVLQKCJSA-N. The full InChI is InChI=1S/C26H42ClNO2/c1-17(6-11-24(29)28(4)30-5)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.08 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).