(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate

C25H37O2- — CID 155802566

IUPAC(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate
SMILESCC1=C2C[C@]3(C(=O)[O-])CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1
InChIKeyXXBPHKHKRDOYCF-JSCOTLTNSA-M
MW369.57 g/mol
LogP4.98
Rot. Bonds2

About (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate

(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate (PubChem CID 155802566) has the molecular formula C25H37O2- and a molecular weight of 369.57 g/mol. Its IUPAC name is (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate.

Molecular Properties

Compound Name(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate
PubChem CID155802566
Molecular FormulaC25H37O2-
Molecular Weight369.57 g/mol
Exact Mass369.28
IUPAC Name(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate
SMILESCC1=C2C[C@]3(C(=O)[O-])CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C
InChIInChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1
InChIKeyXXBPHKHKRDOYCF-JSCOTLTNSA-M
XLogP4.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate?
The IUPAC name of (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate (CID 155802566) is (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate.
What is the SMILES notation for (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate?
The canonical SMILES for (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate is CC1=C2C[C@]3(C(=O)[O-])CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C.
What is the InChIKey of (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate?
The InChIKey is XXBPHKHKRDOYCF-JSCOTLTNSA-M. The full InChI is InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1.
What are the key properties of (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate?
(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate has a molecular weight of 369.57 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylate is sourced from PubChem (CID 155802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).