(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide

C40H59NO3 — CID 155547707

IUPAC(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H59NO3/c1-34(2)19-21-40(33(42)41-25-26-13-11-10-12-14-26)22-20-38(8)27(28(40)23-34)15-16-31-37(7)24-29-32(44-36(5,6)43-29)35(3,4)30(37)17-18-39(31,38)9/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29+,30-,31+,32-,37-,38+,39+,40-/m0/s1
InChIKeyMJSQUETXNWOAAE-PWHYYTDQSA-N
MW601.92 g/mol
LogP9.23
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide

(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide (PubChem CID 155547707) has the molecular formula C40H59NO3 and a molecular weight of 601.92 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
PubChem CID155547707
Molecular FormulaC40H59NO3
Molecular Weight601.92 g/mol
Exact Mass601.45
IUPAC Name(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H59NO3/c1-34(2)19-21-40(33(42)41-25-26-13-11-10-12-14-26)22-20-38(8)27(28(40)23-34)15-16-31-37(7)24-29-32(44-36(5,6)43-29)35(3,4)30(37)17-18-39(31,38)9/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29+,30-,31+,32-,37-,38+,39+,40-/m0/s1
InChIKeyMJSQUETXNWOAAE-PWHYYTDQSA-N
XLogP9.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.92
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide?
The IUPAC name of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide (CID 155547707) is (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide is CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide?
The InChIKey is MJSQUETXNWOAAE-PWHYYTDQSA-N. The full InChI is InChI=1S/C40H59NO3/c1-34(2)19-21-40(33(42)41-25-26-13-11-10-12-14-26)22-20-38(8)27(28(40)23-34)15-16-31-37(7)24-29-32(44-36(5,6)43-29)35(3,4)30(37)17-18-39(31,38)9/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29+,30-,31+,32-,37-,38+,39+,40-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide?
(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide has a molecular weight of 601.92 g/mol, XLogP of 9.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide is sourced from PubChem (CID 155547707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).