(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

C29H36O3 — CID 162812271

About (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (PubChem CID 162812271) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.

Molecular Properties

• Compound Name: (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
• PubChem CID: 162812271
• Molecular Formula: C29H36O3
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.27
• IUPAC Name: (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
• SMILES: CO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@@](C4)([C@@]12O)[C@]36C
• InChI: InChI=1S/C29H36O3/c1-26-24-20-11-14-27(26)13-10-19(15-18-7-4-3-5-8-18)21(27)9-6-12-28(26,17-20)29(31)23(32-2)16-22(30)25(24)29/h3-9,19-21,23-25,31H,10-17H2,1-2H3/t19-,20-,21+,23-,24+,25+,26-,27-,28+,29-/m1/s1
• InChIKey: RBCUVPYCRKFFEP-ONCOPJCOSA-N
• XLogP: 4.97
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?

The IUPAC name of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (CID 162812271) is (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.

What is the SMILES notation for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?

The canonical SMILES for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is CO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@@](C4)([C@@]12O)[C@]36C.

What is the InChIKey of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?

The InChIKey is RBCUVPYCRKFFEP-ONCOPJCOSA-N. The full InChI is InChI=1S/C29H36O3/c1-26-24-20-11-14-27(26)13-10-19(15-18-7-4-3-5-8-18)21(27)9-6-12-28(26,17-20)29(31)23(32-2)16-22(30)25(24)29/h3-9,19-21,23-25,31H,10-17H2,1-2H3/t19-,20-,21+,23-,24+,25+,26-,27-,28+,29-/m1/s1.

What are the key properties of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?

(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one has a molecular weight of 432.60 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is sourced from PubChem (CID 162812271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).