12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol

C29H28O2 — CID 175152122

IUPAC12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
SMILESCCCCCCOc1c(O)c(C)cc2c3ccccc3c3ccc4ccccc4c3c12
InChIInChI=1S/C29H28O2/c1-3-4-5-10-17-31-29-27-25(18-19(2)28(29)30)23-14-9-8-13-22(23)24-16-15-20-11-6-7-12-21(20)26(24)27/h6-9,11-16,18,30H,3-5,10,17H2,1-2H3
InChIKeyPVYOVXUZWKFAKV-UHFFFAOYSA-N
MW408.54 g/mol
LogP8.27
Rot. Bonds6

About 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol

12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol (PubChem CID 175152122) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol.

Molecular Properties

Compound Name12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
PubChem CID175152122
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
SMILESCCCCCCOc1c(O)c(C)cc2c3ccccc3c3ccc4ccccc4c3c12
InChIInChI=1S/C29H28O2/c1-3-4-5-10-17-31-29-27-25(18-19(2)28(29)30)23-14-9-8-13-22(23)24-16-15-20-11-6-7-12-21(20)26(24)27/h6-9,11-16,18,30H,3-5,10,17H2,1-2H3
InChIKeyPVYOVXUZWKFAKV-UHFFFAOYSA-N
XLogP8.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol?
The IUPAC name of 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol (CID 175152122) is 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol.
What is the SMILES notation for 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol?
The canonical SMILES for 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol is CCCCCCOc1c(O)c(C)cc2c3ccccc3c3ccc4ccccc4c3c12.
What is the InChIKey of 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol?
The InChIKey is PVYOVXUZWKFAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-3-4-5-10-17-31-29-27-25(18-19(2)28(29)30)23-14-9-8-13-22(23)24-16-15-20-11-6-7-12-21(20)26(24)27/h6-9,11-16,18,30H,3-5,10,17H2,1-2H3.
What are the key properties of 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol?
12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol has a molecular weight of 408.54 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol is sourced from PubChem (CID 175152122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).