(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

C30H48O4 — CID 155522915

IUPAC(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-18(8-7-9-19(2)25(33)34)20-16-24(32)28(6)22-11-10-21-26(3,4)23(31)12-13-29(21)17-30(22,29)15-14-27(20,28)5/h9,18,20-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/b19-9+/t18-,20-,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
InChIKeyVOAICDJSPHYTRW-WEVVXLBYSA-N
MW472.71 g/mol
LogP6.20
Rot. Bonds5

About (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (PubChem CID 155522915) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
PubChem CID155522915
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChIInChI=1S/C30H48O4/c1-18(8-7-9-19(2)25(33)34)20-16-24(32)28(6)22-11-10-21-26(3,4)23(31)12-13-29(21)17-30(22,29)15-14-27(20,28)5/h9,18,20-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/b19-9+/t18-,20-,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1
InChIKeyVOAICDJSPHYTRW-WEVVXLBYSA-N
XLogP6.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (CID 155522915) is (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O.
What is the InChIKey of (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
The InChIKey is VOAICDJSPHYTRW-WEVVXLBYSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(8-7-9-19(2)25(33)34)20-16-24(32)28(6)22-11-10-21-26(3,4)23(31)12-13-29(21)17-30(22,29)15-14-27(20,28)5/h9,18,20-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/b19-9+/t18-,20-,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1.
What are the key properties of (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6,13-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 155522915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).