(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

C27H48 — CID 145361419

IUPAC(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
SMILESCCC1=CCC2C3CCC([C@@H](C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)CC
InChIInChI=1S/C27H48/c1-8-21-13-14-22-24-16-15-23(20(5)12-10-11-19(3)4)27(24,7)18-17-25(22)26(21,6)9-2/h13,19-20,22-25H,8-12,14-18H2,1-7H3/t20-,22?,23?,24?,25?,26-,27+/m0/s1
InChIKeyHNIXXHNDNQKNTA-JRDZKQQGSA-N
MW372.68 g/mol
LogP8.66
Rot. Bonds7

About (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

(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 (PubChem CID 145361419) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145361419
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name(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
SMILESCCC1=CCC2C3CCC([C@@H](C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)CC
InChIInChI=1S/C27H48/c1-8-21-13-14-22-24-16-15-23(20(5)12-10-11-19(3)4)27(24,7)18-17-25(22)26(21,6)9-2/h13,19-20,22-25H,8-12,14-18H2,1-7H3/t20-,22?,23?,24?,25?,26-,27+/m0/s1
InChIKeyHNIXXHNDNQKNTA-JRDZKQQGSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
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
(3S,8R,9R,10R,13R,14S,17S)-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 11869366
(8S,9S,10R,13R,14S,17R)-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 11025495
(3S,8R,9S,10R,13R,14S,17R)-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 7059635
(3S,8R,9R,10R,13S,14R,17S)-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 638019
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
(3S,13R,14S)-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 142983773
(3S,10R,13R,14S)-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 171764280
(3S,8S,9R,10R,13R,14R,17S)-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 124909225
(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,8S,13R)-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 171817101

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=CCC2C3CCC([C@@H](C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)CC.
What is the InChIKey of (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?
The InChIKey is HNIXXHNDNQKNTA-JRDZKQQGSA-N. The full InChI is InChI=1S/C27H48/c1-8-21-13-14-22-24-16-15-23(20(5)12-10-11-19(3)4)27(24,7)18-17-25(22)26(21,6)9-2/h13,19-20,22-25H,8-12,14-18H2,1-7H3/t20-,22?,23?,24?,25?,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.68 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145361419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).