(1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol

C30H50O3 — CID 162937339

About (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol

(1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol (PubChem CID 162937339) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol.

Molecular Properties

• Compound Name: (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
• PubChem CID: 162937339
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
• SMILES: CC1(C)[C@H]2CC[C@@]3(C)C[C@]45O[C@@H]4C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]5CC[C@@H]3[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C30H50O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1
• InChIKey: KBPDQXXAYOMILW-BIVDZKLRSA-N
• XLogP: 6.35
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol?

The IUPAC name of (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol (CID 162937339) is (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol.

What is the SMILES notation for (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol?

The canonical SMILES for (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol is CC1(C)[C@H]2CC[C@@]3(C)C[C@]45O[C@@H]4C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]5CC[C@@H]3[C@@]2(C)CC[C@@H]1O.

What is the InChIKey of (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol?

The InChIKey is KBPDQXXAYOMILW-BIVDZKLRSA-N. The full InChI is InChI=1S/C30H50O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1.

What are the key properties of (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol?

(1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol has a molecular weight of 458.73 g/mol, XLogP of 6.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol is sourced from PubChem (CID 162937339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).