(1S,3R,6S,7S,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-6,7,9-triol

C28H46O3 — CID 10574688

About (1S,3R,6S,7S,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-6,7,9-triol

(1S,3R,6S,7S,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-6,7,9-triol (PubChem CID 10574688) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (1S,3R,6S,7S,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-6,7,9-triol.

Molecular Properties

• Compound Name: (1S,3R,6S,7S,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-6,7,9-triol
• PubChem CID: 10574688
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (1S,3R,6S,7S,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-6,7,9-triol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(O)C4[C@H](O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)19-9-11-26(5)22-15-21(30)23-24(31)20(29)10-12-28(23)16-27(22,28)14-13-25(19,26)4/h7,18-24,29-31H,6,8-16H2,1-5H3/t18-,19-,20+,21?,22+,23?,24-,25-,26+,27+,28-/m1/s1
• InChIKey: ZFSTUNAHLIKZQY-HXKOPHESSA-N
• XLogP: 5.47
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7S,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-6,7,9-triol?

The IUPAC name of (1S,3R,6S,7S,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-6,7,9-triol (CID 10574688) is (1S,3R,6S,7S,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-6,7,9-triol.

What is the SMILES notation for (1S,3R,6S,7S,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-6,7,9-triol?

The canonical SMILES for (1S,3R,6S,7S,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-6,7,9-triol is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(O)C4[C@H](O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (1S,3R,6S,7S,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-6,7,9-triol?

The InChIKey is ZFSTUNAHLIKZQY-HXKOPHESSA-N. The full InChI is InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)19-9-11-26(5)22-15-21(30)23-24(31)20(29)10-12-28(23)16-27(22,28)14-13-25(19,26)4/h7,18-24,29-31H,6,8-16H2,1-5H3/t18-,19-,20+,21?,22+,23?,24-,25-,26+,27+,28-/m1/s1.

What are the key properties of (1S,3R,6S,7S,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-6,7,9-triol?

(1S,3R,6S,7S,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-6,7,9-triol has a molecular weight of 430.67 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,7S,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-6,7,9-triol is sourced from PubChem (CID 10574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).