(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol

C30H50O3 — CID 51010415

About (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol

(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol (PubChem CID 51010415) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol.

Molecular Properties

• Compound Name: (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
• PubChem CID: 51010415
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
• SMILES: CC1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)[C@H]2O[C@@]12C
• InChI: InChI=1S/C30H50O3/c1-17-22-18-9-10-20-26(4)13-12-21(31)25(2,3)19(26)11-14-29(20,7)28(18,6)16-15-27(22,5)23(32)24-30(17,8)33-24/h17-24,31-32H,9-16H2,1-8H3/t17?,18?,19?,20?,21-,22?,23-,24+,26-,27+,28+,29+,30-/m0/s1
• InChIKey: KLMFGFZBRNYAJW-FRSABCJBSA-N
• XLogP: 6.21
• 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	6.21
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,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol?

The IUPAC name of (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol (CID 51010415) is (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol.

What is the SMILES notation for (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol?

The canonical SMILES for (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol is CC1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)[C@H]2O[C@@]12C.

What is the InChIKey of (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol?

The InChIKey is KLMFGFZBRNYAJW-FRSABCJBSA-N. The full InChI is InChI=1S/C30H50O3/c1-17-22-18-9-10-20-26(4)13-12-21(31)25(2,3)19(26)11-14-29(20,7)28(18,6)16-15-27(22,5)23(32)24-30(17,8)33-24/h17-24,31-32H,9-16H2,1-8H3/t17?,18?,19?,20?,21-,22?,23-,24+,26-,27+,28+,29+,30-/m0/s1.

What are the key properties of (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol?

(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol has a molecular weight of 458.73 g/mol, XLogP of 6.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol is sourced from PubChem (CID 51010415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).