3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene

C29H52 — CID 91266956

IUPAC3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=CCC2C(CCC3(C)C(C(C)CCCC(C)C)CCC23)C1(C)CCC(C)C
InChIInChI=1S/C29H52/c1-20(2)10-9-11-22(5)25-14-15-26-24-13-12-23(6)28(7,18-16-21(3)4)27(24)17-19-29(25,26)8/h12,20-22,24-27H,9-11,13-19H2,1-8H3
InChIKeyFZXZENLRMUUVGQ-UHFFFAOYSA-N
MW400.74 g/mol
LogP9.30
Rot. Bonds8

About 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene

3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene (PubChem CID 91266956) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
PubChem CID91266956
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=CCC2C(CCC3(C)C(C(C)CCCC(C)C)CCC23)C1(C)CCC(C)C
InChIInChI=1S/C29H52/c1-20(2)10-9-11-22(5)25-14-15-26-24-13-12-23(6)28(7,18-16-21(3)4)27(24)17-19-29(25,26)8/h12,20-22,24-27H,9-11,13-19H2,1-8H3
InChIKeyFZXZENLRMUUVGQ-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene with MolForge

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Related Compounds

(3aR,6R)-6,7-diethyl-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145361419
3-[(3S,3aS,5aS,6R,9aS,9bR)-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol
CID 125036192
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 169437208
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-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 162878179
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
(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
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304

Frequently Asked Questions

What is the IUPAC name of 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene (CID 91266956) is 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene is CC1=CCC2C(CCC3(C)C(C(C)CCCC(C)C)CCC23)C1(C)CCC(C)C.
What is the InChIKey of 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is FZXZENLRMUUVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52/c1-20(2)10-9-11-22(5)25-14-15-26-24-13-12-23(6)28(7,18-16-21(3)4)27(24)17-19-29(25,26)8/h12,20-22,24-27H,9-11,13-19H2,1-8H3.
What are the key properties of 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 400.74 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,7-trimethyl-6-(3-methylbutyl)-3-(6-methylheptan-2-yl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 91266956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).