(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene

C30H56 — CID 166177199

IUPAC(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
SMILESCC(C)CCC[C@@H](C)CCCC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H56/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h22-27H,9-21H2,1-8H3/t23-,24?,25+,26+,27+,29+,30+/m1/s1
InChIKeySGHXJVFMQPUFPZ-NEIJHQMESA-N
MW416.78 g/mol
LogP9.91
Rot. Bonds9

About (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene

(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene (PubChem CID 166177199) has the molecular formula C30H56 and a molecular weight of 416.78 g/mol. Its IUPAC name is (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
PubChem CID166177199
Molecular FormulaC30H56
Molecular Weight416.78 g/mol
Exact Mass416.44
IUPAC Name(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
SMILESCC(C)CCC[C@@H](C)CCCC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H56/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h22-27H,9-21H2,1-8H3/t23-,24?,25+,26+,27+,29+,30+/m1/s1
InChIKeySGHXJVFMQPUFPZ-NEIJHQMESA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The IUPAC name of (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene (CID 166177199) is (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene is CC(C)CCC[C@@H](C)CCCC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The InChIKey is SGHXJVFMQPUFPZ-NEIJHQMESA-N. The full InChI is InChI=1S/C30H56/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h22-27H,9-21H2,1-8H3/t23-,24?,25+,26+,27+,29+,30+/m1/s1.
What are the key properties of (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
(3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene has a molecular weight of 416.78 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9aS,9bS)-3-[(6R)-6,10-dimethylundecan-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 166177199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).