(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene

C27H34 — CID 95239965

IUPAC(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene
SMILESCc1ccc2c(c1Cc1ccccc1)CC[C@H]1[C@@H]2CC[C@H]2CCCC[C@@]21C
InChIInChI=1S/C27H34/c1-19-11-13-22-23(25(19)18-20-8-4-3-5-9-20)15-16-26-24(22)14-12-21-10-6-7-17-27(21,26)2/h3-5,8-9,11,13,21,24,26H,6-7,10,12,14-18H2,1-2H3/t21-,24-,26+,27+/m1/s1
InChIKeyCJZNZDGODWVLOM-IBOXJRJNSA-N
MW358.57 g/mol
LogP7.22
Rot. Bonds2

About (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene

(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene (PubChem CID 95239965) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene.

Molecular Properties

Compound Name(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene
PubChem CID95239965
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene
SMILESCc1ccc2c(c1Cc1ccccc1)CC[C@H]1[C@@H]2CC[C@H]2CCCC[C@@]21C
InChIInChI=1S/C27H34/c1-19-11-13-22-23(25(19)18-20-8-4-3-5-9-20)15-16-26-24(22)14-12-21-10-6-7-17-27(21,26)2/h3-5,8-9,11,13,21,24,26H,6-7,10,12,14-18H2,1-2H3/t21-,24-,26+,27+/m1/s1
InChIKeyCJZNZDGODWVLOM-IBOXJRJNSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene?
The IUPAC name of (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene (CID 95239965) is (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene.
What is the SMILES notation for (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene?
The canonical SMILES for (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene is Cc1ccc2c(c1Cc1ccccc1)CC[C@H]1[C@@H]2CC[C@H]2CCCC[C@@]21C.
What is the InChIKey of (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene?
The InChIKey is CJZNZDGODWVLOM-IBOXJRJNSA-N. The full InChI is InChI=1S/C27H34/c1-19-11-13-22-23(25(19)18-20-8-4-3-5-9-20)15-16-26-24(22)14-12-21-10-6-7-17-27(21,26)2/h3-5,8-9,11,13,21,24,26H,6-7,10,12,14-18H2,1-2H3/t21-,24-,26+,27+/m1/s1.
What are the key properties of (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene?
(4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene has a molecular weight of 358.57 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10bS,12aR)-7-benzyl-4a,8-dimethyl-2,3,4,4b,5,6,10b,11,12,12a-decahydro-1H-chrysene is sourced from PubChem (CID 95239965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).