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

C27H46ClNO — CID 4219939

IUPAC3-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
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(Cl)(N=O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46ClNO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29-30)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3
InChIKeyYUFHRWHHAMPWQY-UHFFFAOYSA-N
MW436.12 g/mol
LogP8.81
Rot. Bonds6

About 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

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 (PubChem CID 4219939) has the molecular formula C27H46ClNO and a molecular weight of 436.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID4219939
Molecular FormulaC27H46ClNO
Molecular Weight436.12 g/mol
Exact Mass435.33
IUPAC Name3-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
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(Cl)(N=O)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46ClNO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29-30)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3
InChIKeyYUFHRWHHAMPWQY-UHFFFAOYSA-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'}

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Related Compounds

(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
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
CID 10795461
CID 10795461
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(3R,5S)-3-chloro-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
CID 2780732
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCC(C)C1CCC2C3CCC4CC(Cl)(N=O)CCC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is YUFHRWHHAMPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46ClNO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29-30)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 4219939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).