(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate

C25H37O3- — CID 155802563

IUPAC(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)[O-])CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1
InChIKeyIVOQOKYIPJPDKP-LQAIXYHKSA-M
MW385.57 g/mol
LogP3.95
Rot. Bonds3

About (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate

(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate (PubChem CID 155802563) has the molecular formula C25H37O3- and a molecular weight of 385.57 g/mol. Its IUPAC name is (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate.

Molecular Properties

Compound Name(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate
PubChem CID155802563
Molecular FormulaC25H37O3-
Molecular Weight385.57 g/mol
Exact Mass385.27
IUPAC Name(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate
SMILESCC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)[O-])CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1
InChIKeyIVOQOKYIPJPDKP-LQAIXYHKSA-M
XLogP3.95
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate with MolForge

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Related Compounds

Asperterpenoid A
CID 71578630
Secaubryel
CID 16099423
Asperterpenoid C
CID 146682259
(1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 14036826
(1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 15950174
Asperterpenoid B
CID 146682258
asperterpenoid B(2-)
CID 155802564
asperterpenoid C(1-)
CID 155802565
Secaubryenol
CID 44566394
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(Z,2R)-1,7-dihydroxy-6-methylhept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 156011524
Cyperenoic acid
CID 119057281
3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162871925

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate?
The IUPAC name of (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate (CID 155802563) is (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate.
What is the SMILES notation for (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate?
The canonical SMILES for (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate is CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)[O-])CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate?
The InChIKey is IVOQOKYIPJPDKP-LQAIXYHKSA-M. The full InChI is InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1.
What are the key properties of (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate?
(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate has a molecular weight of 385.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylate is sourced from PubChem (CID 155802563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).