(2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C29H48O3 — CID 178022314

About (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

(2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 178022314) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

• Compound Name: (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• PubChem CID: 178022314
• Molecular Formula: C29H48O3
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.36
• IUPAC Name: (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
• SMILES: C=CC(O)(CC[C@@H](C)C1CCC2C3CC4OC45C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C29H48O3/c1-7-28(31,18(2)3)15-10-19(4)22-8-9-23-21-16-25-29(32-25)17-20(30)11-14-27(29,6)24(21)12-13-26(22,23)5/h7,18-25,30-31H,1,8-17H2,2-6H3/t19-,20+,21?,22?,23?,24?,25?,26-,27-,28?,29?/m1/s1
• InChIKey: LTNCVFRDLKMFLO-VDLCZSJQSA-N
• XLogP: 6.13
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The IUPAC name of (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 178022314) is (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

What is the SMILES notation for (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The canonical SMILES for (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is C=CC(O)(CC[C@@H](C)C1CCC2C3CC4OC45C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

The InChIKey is LTNCVFRDLKMFLO-VDLCZSJQSA-N. The full InChI is InChI=1S/C29H48O3/c1-7-28(31,18(2)3)15-10-19(4)22-8-9-23-21-16-25-29(32-25)17-20(30)11-14-27(29,6)24(21)12-13-26(22,23)5/h7,18-25,30-31H,1,8-17H2,2-6H3/t19-,20+,21?,22?,23?,24?,25?,26-,27-,28?,29?/m1/s1.

What are the key properties of (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?

(2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 444.70 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,16R)-15-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 178022314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).