(1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol

C28H48O3 — CID 134931154

About (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol

(1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol (PubChem CID 134931154) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol
• PubChem CID: 134931154
• Molecular Formula: C28H48O3
• Molecular Weight: 432.69 g/mol
• Exact Mass: 432.36
• IUPAC Name: (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol
• SMILES: CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@@H]1O
• InChI: InChI=1S/C28H48O3/c1-17(2)8-7-9-18(3)20-10-11-21-19-16-24-28(31-24)25(29)23(30-6)13-15-27(28,5)22(19)12-14-26(20,21)4/h17-25,29H,7-16H2,1-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1
• InChIKey: DZTNBGSGFGLREX-MISHLHQHSA-N
• XLogP: 6.22
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol?

The IUPAC name of (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol (CID 134931154) is (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol.

What is the SMILES notation for (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol?

The canonical SMILES for (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol is CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@@H]1O.

What is the InChIKey of (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol?

The InChIKey is DZTNBGSGFGLREX-MISHLHQHSA-N. The full InChI is InChI=1S/C28H48O3/c1-17(2)8-7-9-18(3)20-10-11-21-19-16-24-28(31-24)25(29)23(30-6)13-15-27(28,5)22(19)12-14-26(20,21)4/h17-25,29H,7-16H2,1-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1.

What are the key properties of (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol?

(1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol has a molecular weight of 432.69 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R,9R,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-6-ol is sourced from PubChem (CID 134931154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).