(3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

C30H44O5 — CID 89241234

About (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one

(3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (PubChem CID 89241234) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

Molecular Properties

• Compound Name: (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
• PubChem CID: 89241234
• Molecular Formula: C30H44O5
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.32
• IUPAC Name: (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
• SMILES: C=C1CCC[C@@H]2CC=CC(C/C=C\C(=O)OC(C(O)/C=C/C3CC=CC3)C[C@H](C)C(C)[C@@H](O)C1)O2
• InChI: InChI=1S/C30H44O5/c1-21-9-6-12-25-13-7-14-26(34-25)15-8-16-30(33)35-29(20-22(2)23(3)28(32)19-21)27(31)18-17-24-10-4-5-11-24/h4-5,7-8,14,16-18,22-29,31-32H,1,6,9-13,15,19-20H2,2-3H3/b16-8-,18-17+/t22-,23?,25+,26?,27?,28-,29?/m0/s1
• InChIKey: HUKBAFHWALYFKO-OCTSRJQNSA-N
• XLogP: 5.59
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The IUPAC name of (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one (CID 89241234) is (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one.

What is the SMILES notation for (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The canonical SMILES for (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is C=C1CCC[C@@H]2CC=CC(C/C=C\C(=O)OC(C(O)/C=C/C3CC=CC3)C[C@H](C)C(C)[C@@H](O)C1)O2.

What is the InChIKey of (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

The InChIKey is HUKBAFHWALYFKO-OCTSRJQNSA-N. The full InChI is InChI=1S/C30H44O5/c1-21-9-6-12-25-13-7-14-26(34-25)15-8-16-30(33)35-29(20-22(2)23(3)28(32)19-21)27(31)18-17-24-10-4-5-11-24/h4-5,7-8,14,16-18,22-29,31-32H,1,6,9-13,15,19-20H2,2-3H3/b16-8-,18-17+/t22-,23?,25+,26?,27?,28-,29?/m0/s1.

What are the key properties of (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one?

(3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one has a molecular weight of 484.68 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,9S,11S,17R)-7-[(E)-3-cyclopent-3-en-1-yl-1-hydroxyprop-2-enyl]-11-hydroxy-9,10-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one is sourced from PubChem (CID 89241234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).