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(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid

C25H38O2 — CID 134816609

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid
SMILESCC(C)[C@H]1CC[C@]2(C(=O)O)CC3=C(C[C@@H]12)[C@]1(C)[C@@H]2CC[C@@H](C)C21CC[C@H]3C
InChIInChI=1S/C25H38O2/c1-14(2)17-9-10-24(22(26)27)13-18-15(3)8-11-25-16(4)6-7-21(25)23(25,5)19(18)12-20(17)24/h14-17,20-21H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,20+,21+,23-,24+,25?/m1/s1
InChIKeyNIPLHBICVYPMDJ-NNEUJPSKSA-N
MW370.58 g/mol
LogP6.31
Rot. Bonds2

About (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid

(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid (PubChem CID 134816609) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid
PubChem CID134816609
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid
SMILESCC(C)[C@H]1CC[C@]2(C(=O)O)CC3=C(C[C@@H]12)[C@]1(C)[C@@H]2CC[C@@H](C)C21CC[C@H]3C
InChIInChI=1S/C25H38O2/c1-14(2)17-9-10-24(22(26)27)13-18-15(3)8-11-25-16(4)6-7-21(25)23(25,5)19(18)12-20(17)24/h14-17,20-21H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,20+,21+,23-,24+,25?/m1/s1
InChIKeyNIPLHBICVYPMDJ-NNEUJPSKSA-N
XLogP6.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid?
The IUPAC name of (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid (CID 134816609) is (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid.
What is the SMILES notation for (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid?
The canonical SMILES for (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid is CC(C)[C@H]1CC[C@]2(C(=O)O)CC3=C(C[C@@H]12)[C@]1(C)[C@@H]2CC[C@@H](C)C21CC[C@H]3C.
What is the InChIKey of (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid?
The InChIKey is NIPLHBICVYPMDJ-NNEUJPSKSA-N. The full InChI is InChI=1S/C25H38O2/c1-14(2)17-9-10-24(22(26)27)13-18-15(3)8-11-25-16(4)6-7-21(25)23(25,5)19(18)12-20(17)24/h14-17,20-21H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,20+,21+,23-,24+,25?/m1/s1.
What are the key properties of (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid?
(2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid has a molecular weight of 370.58 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R,10R,13S,16R,17S)-2,6,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadec-1(11)-ene-13-carboxylic acid is sourced from PubChem (CID 134816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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