(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C27H46ClNO — CID 125031419

IUPAC(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@](C)(CCC[C@]4(Cl)N=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H46ClNO/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-16-27(24,28)29-30)23(20)14-17-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+/m1/s1
InChIKeyOFMIYRIIUFCNER-OBVGOMDRSA-N
MW436.12 g/mol
LogP8.81
Rot. Bonds6

About (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 125031419) has the molecular formula C27H46ClNO and a molecular weight of 436.12 g/mol. Its IUPAC name is (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID125031419
Molecular FormulaC27H46ClNO
Molecular Weight436.12 g/mol
Exact Mass435.33
IUPAC Name(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@](C)(CCC[C@]4(Cl)N=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H46ClNO/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-16-27(24,28)29-30)23(20)14-17-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+/m1/s1
InChIKeyOFMIYRIIUFCNER-OBVGOMDRSA-N
XLogP8.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.12
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(4R,5R,8S,9R,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 125031421
(4R,5R)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 45044170
(3R,5S,8R,9S,10S,13R,14R,17S)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 125032589
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 4219939
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 102381504
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 125031419) is (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@](C)(CCC[C@]4(Cl)N=O)[C@H]3CC[C@@]21C.
What is the InChIKey of (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is OFMIYRIIUFCNER-OBVGOMDRSA-N. The full InChI is InChI=1S/C27H46ClNO/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-16-27(24,28)29-30)23(20)14-17-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+/m1/s1.
What are the key properties of (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 436.12 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8S,9S,10R,13R,14R,17S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-nitroso-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 125031419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).