[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C38H62O3 — CID 95371401

About [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 95371401) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• PubChem CID: 95371401
• Molecular Formula: C38H62O3
• Molecular Weight: 566.91 g/mol
• Exact Mass: 566.47
• IUPAC Name: [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• SMILES: CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@@]6(C)CC[C@H](OC(=O)C7C(C)(C)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3
• InChI: InChI=1S/C38H62O3/c1-31(2)18-20-38-21-19-36(10)23(27(38)29(31)40-22-38)12-13-25-35(9)16-15-26(32(3,4)24(35)14-17-37(25,36)11)41-30(39)28-33(5,6)34(28,7)8/h23-29H,12-22H2,1-11H3/t23-,24+,25+,26+,27-,29-,35+,36-,37-,38-/m1/s1
• InChIKey: NUQBXZRONQSPTM-GJODFKKRSA-N
• XLogP: 9.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The IUPAC name of [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 95371401) is [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

What is the SMILES notation for [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The canonical SMILES for [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@@]6(C)CC[C@H](OC(=O)C7C(C)(C)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3.

What is the InChIKey of [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

The InChIKey is NUQBXZRONQSPTM-GJODFKKRSA-N. The full InChI is InChI=1S/C38H62O3/c1-31(2)18-20-38-21-19-36(10)23(27(38)29(31)40-22-38)12-13-25-35(9)16-15-26(32(3,4)24(35)14-17-37(25,36)11)41-30(39)28-33(5,6)34(28,7)8/h23-29H,12-22H2,1-11H3/t23-,24+,25+,26+,27-,29-,35+,36-,37-,38-/m1/s1.

What are the key properties of [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?

[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 566.91 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 95371401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).