(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene

C32H54O2 — CID 101280205

IUPAC(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1
InChIKeyIQZGFOPYNPSWQZ-QCZAJXAOSA-N
MW470.78 g/mol
LogP8.45
Rot. Bonds2

About (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene

(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene (PubChem CID 101280205) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene.

Molecular Properties

Compound Name(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
PubChem CID101280205
Molecular FormulaC32H54O2
Molecular Weight470.78 g/mol
Exact Mass470.41
IUPAC Name(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1
InChIKeyIQZGFOPYNPSWQZ-QCZAJXAOSA-N
XLogP8.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The IUPAC name of (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene (CID 101280205) is (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene.
What is the SMILES notation for (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The canonical SMILES for (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene is CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The InChIKey is IQZGFOPYNPSWQZ-QCZAJXAOSA-N. The full InChI is InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1.
What are the key properties of (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene has a molecular weight of 470.78 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene is sourced from PubChem (CID 101280205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).