(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol

C30H52O2 — CID 67893726

About (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol

(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol (PubChem CID 67893726) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol.

Molecular Properties

• Compound Name: (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
• PubChem CID: 67893726
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC(O)[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C30H52O2/c1-20(9-8-14-26(4,5)32)21-12-16-28(7)23-11-10-22-25(2,3)15-13-24(31)30(22)19-29(23,30)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22+,23+,24?,27-,28+,29+,30-/m1/s1
• InChIKey: LYGXJZRNHWOMHL-JJGKNPCSSA-N
• XLogP: 7.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol?

The IUPAC name of (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol (CID 67893726) is (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol.

What is the SMILES notation for (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol?

The canonical SMILES for (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC(O)[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol?

The InChIKey is LYGXJZRNHWOMHL-JJGKNPCSSA-N. The full InChI is InChI=1S/C30H52O2/c1-20(9-8-14-26(4,5)32)21-12-16-28(7)23-11-10-22-25(2,3)15-13-24(31)30(22)19-29(23,30)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22+,23+,24?,27-,28+,29+,30-/m1/s1.

What are the key properties of (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol?

(1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol has a molecular weight of 444.74 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8S,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-4-ol is sourced from PubChem (CID 67893726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).