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

C38H55NO3 — CID 155517144

IUPAC(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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]6OCO[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H55NO3/c1-33(2)17-19-38(32(40)39-23-25-11-9-8-10-12-25)20-18-36(6)26(27(38)21-33)13-14-30-35(5)22-28-31(42-24-41-28)34(3,4)29(35)15-16-37(30,36)7/h8-13,27-31H,14-24H2,1-7H3,(H,39,40)/t27-,28+,29-,30+,31-,35-,36+,37+,38-/m0/s1
InChIKeyALAZZUPPOFJKAX-FRXNWTSSSA-N
MW573.86 g/mol
LogP8.46
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide (PubChem CID 155517144) has the molecular formula C38H55NO3 and a molecular weight of 573.86 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide
PubChem CID155517144
Molecular FormulaC38H55NO3
Molecular Weight573.86 g/mol
Exact Mass573.42
IUPAC Name(1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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]6OCO[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H55NO3/c1-33(2)17-19-38(32(40)39-23-25-11-9-8-10-12-25)20-18-36(6)26(27(38)21-33)13-14-30-35(5)22-28-31(42-24-41-28)34(3,4)29(35)15-16-37(30,36)7/h8-13,27-31H,14-24H2,1-7H3,(H,39,40)/t27-,28+,29-,30+,31-,35-,36+,37+,38-/m0/s1
InChIKeyALAZZUPPOFJKAX-FRXNWTSSSA-N
XLogP8.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.86
LogP ≤ 58.46
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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide (CID 155517144) is (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-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]6OCO[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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide?
The InChIKey is ALAZZUPPOFJKAX-FRXNWTSSSA-N. The full InChI is InChI=1S/C38H55NO3/c1-33(2)17-19-38(32(40)39-23-25-11-9-8-10-12-25)20-18-36(6)26(27(38)21-33)13-14-30-35(5)22-28-31(42-24-41-28)34(3,4)29(35)15-16-37(30,36)7/h8-13,27-31H,14-24H2,1-7H3,(H,39,40)/t27-,28+,29-,30+,31-,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,17R,21R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide has a molecular weight of 573.86 g/mol, XLogP of 8.46, 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-1,2,8,8,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxamide is sourced from PubChem (CID 155517144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).