(1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol

C28H46O2 — CID 10621749

About (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol

(1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol (PubChem CID 10621749) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol.

Molecular Properties

• Compound Name: (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
• PubChem CID: 10621749
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)C4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)21-10-11-26(5)24-16-23(30)22-15-20(29)9-12-27(22)17-28(24,27)14-13-25(21,26)4/h7,19-24,29-30H,6,8-17H2,1-5H3/t19-,20+,21-,22?,23+,24+,25-,26+,27-,28+/m1/s1
• InChIKey: WGQQVYQFMINSIL-XTINGUNASA-N
• XLogP: 6.50
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?

The IUPAC name of (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol (CID 10621749) is (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol.

What is the SMILES notation for (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?

The canonical SMILES for (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)C4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?

The InChIKey is WGQQVYQFMINSIL-XTINGUNASA-N. The full InChI is InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)21-10-11-26(5)24-16-23(30)22-15-20(29)9-12-27(22)17-28(24,27)14-13-25(21,26)4/h7,19-24,29-30H,6,8-17H2,1-5H3/t19-,20+,21-,22?,23+,24+,25-,26+,27-,28+/m1/s1.

What are the key properties of (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol?

(1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol has a molecular weight of 414.67 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol is sourced from PubChem (CID 10621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).