4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene

C17H30 — CID 176713715

IUPAC4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC1(C)CCC2C(CCC3CCCCC32C)C1
InChIInChI=1S/C17H30/c1-16(2)11-9-15-13(12-16)7-8-14-6-4-5-10-17(14,15)3/h13-15H,4-12H2,1-3H3
InChIKeyQLFVZAASSPFIMQ-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.42
Rot. Bonds

About 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene

4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene (PubChem CID 176713715) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene.

Molecular Properties

Compound Name4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
PubChem CID176713715
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESCC1(C)CCC2C(CCC3CCCCC32C)C1
InChIInChI=1S/C17H30/c1-16(2)11-9-15-13(12-16)7-8-14-6-4-5-10-17(14,15)3/h13-15H,4-12H2,1-3H3
InChIKeyQLFVZAASSPFIMQ-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dicyclohexyl-1-methylcyclohexane
CID 173420914
2,14,15,15-tetramethyltricyclo[8.7.0.02,7]heptadecane
CID 145256091
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane
CID 149005122
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(8S,9S,10S,13R,14S,17S)-17-(2-deuterioethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175705934
(7aR)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;ethane;methane
CID 142069043
(2R,6S)-2-methyltricyclo[5.2.1.02,6]decane
CID 58931798
2-cyclopropyl-2-methylbicyclo[3.2.0]heptane;ethane
CID 168971709
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
CID 99567170
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996

Frequently Asked Questions

What is the IUPAC name of 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The IUPAC name of 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene (CID 176713715) is 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene.
What is the SMILES notation for 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The canonical SMILES for 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene is CC1(C)CCC2C(CCC3CCCCC32C)C1.
What is the InChIKey of 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
The InChIKey is QLFVZAASSPFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-16(2)11-9-15-13(12-16)7-8-14-6-4-5-10-17(14,15)3/h13-15H,4-12H2,1-3H3.
What are the key properties of 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene?
4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene has a molecular weight of 234.43 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene is sourced from PubChem (CID 176713715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).