(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

About (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (PubChem CID 162955413) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

Molecular Properties

Compound Name	(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID	162955413
Molecular Formula	C31H50O
Molecular Weight	438.74 g/mol
Exact Mass	438.39
IUPAC Name	(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES	C=C(CCC(C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
InChI	InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25?,28-,29+,30-,31+/m1/s1
InChIKey	AEAWOMODYBIREN-CNVWHVCZSA-N
XLogP	8.62
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.74
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?

The IUPAC name of (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one (CID 162955413) is (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one.

What is the SMILES notation for (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?

The canonical SMILES for (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is C=C(CCC(C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C.

What is the InChIKey of (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?

The InChIKey is AEAWOMODYBIREN-CNVWHVCZSA-N. The full InChI is InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25?,28-,29+,30-,31+/m1/s1.

What are the key properties of (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one?

(1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one has a molecular weight of 438.74 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one is sourced from PubChem (CID 162955413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).