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

C21H36 — CID 54386757

IUPAC1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CC2C3CCC(C)C3C(C)CC2C2C(C)CCCC12
InChIInChI=1S/C21H36/c1-12-6-5-7-16-14(3)10-18-17-9-8-13(2)20(17)15(4)11-19(18)21(12)16/h12-21H,5-11H2,1-4H3
InChIKeyVDUDTJICHDLXDD-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.01
Rot. Bonds

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

1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54386757) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54386757
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1CC2C3CCC(C)C3C(C)CC2C2C(C)CCCC12
InChIInChI=1S/C21H36/c1-12-6-5-7-16-14(3)10-18-17-9-8-13(2)20(17)15(4)11-19(18)21(12)16/h12-21H,5-11H2,1-4H3
InChIKeyVDUDTJICHDLXDD-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,6,12,17-tetramethyl-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

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CID 152833936
2,6-dimethylbicyclo[3.2.0]heptane
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4,6-dimethylpentacyclo[8.6.1.12,5.013,17.08,18]octadecane
CID 90872999
2,5,7,9-tetramethylbicyclo[4.2.1]nonane
CID 123564718
1,3-dimethyl-4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-methyl-6-propan-2-ylbicyclo[3.2.0]heptane
CID 143343476
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
1,3-dimethyl-2-(2-methylcyclopropyl)cyclobutane
CID 91132090
1-cyclohexyl-4-[(1-cyclohexyl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)sulfanyl]-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58897796
(7S,8S)-tetracyclo[5.4.0.02,6.08,11]undecane
CID 163896911
2-(2,3-dimethylcyclohexyl)-1,3-dimethyl-4-(2-methylcyclohexyl)cyclohexane
CID 123855640
1,3-dimethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 164599475
6,16-dimethylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosane
CID 91007754

Frequently Asked Questions

What is the IUPAC name of 1,6,12,17-tetramethyl-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 1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (CID 54386757) is 1,6,12,17-tetramethyl-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 1,6,12,17-tetramethyl-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 1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is CC1CC2C3CCC(C)C3C(C)CC2C2C(C)CCCC12.
What is the InChIKey of 1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VDUDTJICHDLXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-12-6-5-7-16-14(3)10-18-17-9-8-13(2)20(17)15(4)11-19(18)21(12)16/h12-21H,5-11H2,1-4H3.
What are the key properties of 1,6,12,17-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
1,6,12,17-tetramethyl-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 288.52 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,12,17-tetramethyl-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 54386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).