(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol

C25H40O — CID 139591178

IUPAC(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol
SMILESC[C@H]1CC[C@@H]2CC[C@@H]3C(=C[C@]4(C)[C@H]3[C@H]3C(C)(C)CC[C@@]3(C)C[C@H]4O)[C@@]21C
InChIInChI=1S/C25H40O/c1-15-7-8-16-9-10-17-18(25(15,16)6)13-24(5)19(26)14-23(4)12-11-22(2,3)21(23)20(17)24/h13,15-17,19-21,26H,7-12,14H2,1-6H3/t15-,16+,17+,19+,20+,21-,23-,24-,25+/m0/s1
InChIKeyYIPZSYQSAKRRRI-RECIUYGFSA-N
MW356.59 g/mol
LogP6.22
Rot. Bonds

About (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol

(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol (PubChem CID 139591178) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol.

Molecular Properties

Compound Name(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol
PubChem CID139591178
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol
SMILESC[C@H]1CC[C@@H]2CC[C@@H]3C(=C[C@]4(C)[C@H]3[C@H]3C(C)(C)CC[C@@]3(C)C[C@H]4O)[C@@]21C
InChIInChI=1S/C25H40O/c1-15-7-8-16-9-10-17-18(25(15,16)6)13-24(5)19(26)14-23(4)12-11-22(2,3)21(23)20(17)24/h13,15-17,19-21,26H,7-12,14H2,1-6H3/t15-,16+,17+,19+,20+,21-,23-,24-,25+/m0/s1
InChIKeyYIPZSYQSAKRRRI-RECIUYGFSA-N
XLogP6.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol with MolForge

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Related Compounds

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CID 162786806
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CID 90890724
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CID 67377373
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CID 25179732
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CID 14357181
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol?
The IUPAC name of (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol (CID 139591178) is (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol.
What is the SMILES notation for (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol?
The canonical SMILES for (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol is C[C@H]1CC[C@@H]2CC[C@@H]3C(=C[C@]4(C)[C@H]3[C@H]3C(C)(C)CC[C@@]3(C)C[C@H]4O)[C@@]21C.
What is the InChIKey of (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol?
The InChIKey is YIPZSYQSAKRRRI-RECIUYGFSA-N. The full InChI is InChI=1S/C25H40O/c1-15-7-8-16-9-10-17-18(25(15,16)6)13-24(5)19(26)14-23(4)12-11-22(2,3)21(23)20(17)24/h13,15-17,19-21,26H,7-12,14H2,1-6H3/t15-,16+,17+,19+,20+,21-,23-,24-,25+/m0/s1.
What are the key properties of (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol?
(1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol has a molecular weight of 356.59 g/mol, XLogP of 6.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7S,9R,10S,13R,14S,17R)-4,4,7,10,13,14-hexamethylpentacyclo[10.7.0.02,10.03,7.013,17]nonadec-11-en-9-ol is sourced from PubChem (CID 139591178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).