(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene

C29H44 — CID 162295144

IUPAC(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene
SMILESC[C@@H]1C2CCCC2C[C@@H]2CCCC[C@@H]21.C[C@@H]1c2ccccc2C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H20.C14H24/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12/h2,4,6,8,11,13,15H,3,5,7,9-10H2,1H3;10-14H,2-9H2,1H3/t11-,13+,15-;10-,11-,12?,13+,14?/m10/s1
InChIKeyKKYTZNCZVCJYEI-QQYXVJNYSA-N
MW392.67 g/mol
LogP8.40
Rot. Bonds

About (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene

(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene (PubChem CID 162295144) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene.

Molecular Properties

Compound Name(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene
PubChem CID162295144
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene
SMILESC[C@@H]1C2CCCC2C[C@@H]2CCCC[C@@H]21.C[C@@H]1c2ccccc2C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H20.C14H24/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12/h2,4,6,8,11,13,15H,3,5,7,9-10H2,1H3;10-14H,2-9H2,1H3/t11-,13+,15-;10-,11-,12?,13+,14?/m10/s1
InChIKeyKKYTZNCZVCJYEI-QQYXVJNYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene?
The IUPAC name of (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene (CID 162295144) is (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene.
What is the SMILES notation for (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene?
The canonical SMILES for (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene is C[C@@H]1C2CCCC2C[C@@H]2CCCC[C@@H]21.C[C@@H]1c2ccccc2C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene?
The InChIKey is KKYTZNCZVCJYEI-QQYXVJNYSA-N. The full InChI is InChI=1S/C15H20.C14H24/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-10-13-7-3-2-5-11(13)9-12-6-4-8-14(10)12/h2,4,6,8,11,13,15H,3,5,7,9-10H2,1H3;10-14H,2-9H2,1H3/t11-,13+,15-;10-,11-,12?,13+,14?/m10/s1.
What are the key properties of (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene?
(4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene has a molecular weight of 392.67 g/mol, XLogP of 8.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-4-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene;(4aS,9S,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene is sourced from PubChem (CID 162295144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).