3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C25H41Cl — CID 4920131

IUPAC3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C1CCC1C3CCC(Cl)CC3=CCC12
InChIInChI=1S/C25H41Cl/c1-16(2)5-4-6-17(3)20-11-12-25-22(20)13-14-23-21-10-8-19(26)15-18(21)7-9-24(23)25/h7,16-17,19-25H,4-6,8-15H2,1-3H3
InChIKeyQGKAISHZHFSWHC-UHFFFAOYSA-N
MW377.06 g/mol
LogP7.86
Rot. Bonds5

About 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 4920131) has the molecular formula C25H41Cl and a molecular weight of 377.06 g/mol. Its IUPAC name is 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID4920131
Molecular FormulaC25H41Cl
Molecular Weight377.06 g/mol
Exact Mass376.29
IUPAC Name3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C1CCC1C3CCC(Cl)CC3=CCC12
InChIInChI=1S/C25H41Cl/c1-16(2)5-4-6-17(3)20-11-12-25-22(20)13-14-23-21-10-8-19(26)15-18(21)7-9-24(23)25/h7,16-17,19-25H,4-6,8-15H2,1-3H3
InChIKeyQGKAISHZHFSWHC-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.06
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 176951997
[4-[[17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutyl] 2,2-bis(hydroxymethyl)butanoate
CID 146249435
N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
CID 126733899
17-[(Z)-6-amino-5-(methyliminomethyl)hex-5-en-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163249597
(3S,8S,10R,13R,17R)-3-methoxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 171817052
(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
[10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate
CID 54321466
[(3S,8S,10R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-2-methylbenzoate
CID 129259219
[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 4007164
(3S,8S,9S,10R,13S,14S,17R)-16-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]phenanthren-3-ol
CID 151234132
3-[[(8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118134918
17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol
CID 142408280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 4920131) is 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C1CCC1C3CCC(Cl)CC3=CCC12.
What is the InChIKey of 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is QGKAISHZHFSWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41Cl/c1-16(2)5-4-6-17(3)20-11-12-25-22(20)13-14-23-21-10-8-19(26)15-18(21)7-9-24(23)25/h7,16-17,19-25H,4-6,8-15H2,1-3H3.
What are the key properties of 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 377.06 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 4920131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).