(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

C19H32 — CID 91056108

IUPAC(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C
InChIInChI=1S/C19H32/c1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17/h12-19H,3-11H2,1-2H3/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyDQWYTIKNXWPKRV-MCOFKJFASA-N
MW260.46 g/mol
LogP5.52
Rot. Bonds

About (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 91056108) has the molecular formula C19H32 and a molecular weight of 260.46 g/mol. Its IUPAC name is (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID91056108
Molecular FormulaC19H32
Molecular Weight260.46 g/mol
Exact Mass260.25
IUPAC Name(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C
InChIInChI=1S/C19H32/c1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17/h12-19H,3-11H2,1-2H3/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1
InChIKeyDQWYTIKNXWPKRV-MCOFKJFASA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

CID 169428027
CID 169428027
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CID 143144045
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-10-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,8b-dodecahydrobiphenylen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144809758
7,8-dimethylbicyclo[4.2.0]octane;ethane
CID 158084419
1-(4-cyclohexylcyclohexyl)-2,3-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 143294229
nonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triacontane
CID 91087023
1,2-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 565551
(1R)-1-cyclobutyl-4-(2-methylcyclohexyl)cycloheptane
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tetracyclo[9.7.0.03,8.012,16]octadecane
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Frequently Asked Questions

What is the IUPAC name of (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (CID 91056108) is (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is CC1C2C3CCCC3CCC2C2CCCCC2[C@H]1C.
What is the InChIKey of (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DQWYTIKNXWPKRV-MCOFKJFASA-N. The full InChI is InChI=1S/C19H32/c1-12-13(2)19-16-9-5-6-14(16)10-11-18(19)17-8-4-3-7-15(12)17/h12-19H,3-11H2,1-2H3/t12-,13?,14?,15?,16?,17?,18?,19?/m0/s1.
What are the key properties of (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
(6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 260.46 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,7-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 91056108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).