[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate

C38H63NO6 — CID 71287496

IUPAC[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate
SMILESCC(C)[C@@H](OC(=O)N(C)C)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H63NO6/c1-22(2)30(45-33(41)39(8)9)24-20-23(3)29-31(43-24)32(40)36(7)26-14-13-25-34(4,5)27(44-28-12-10-11-19-42-28)15-16-37(25)21-38(26,37)18-17-35(29,36)6/h22-32,40H,10-21H2,1-9H3/t23-,24-,25+,26+,27?,28+,29+,30-,31+,32+,35-,36-,37?,38+/m1/s1
InChIKeyHYZLBAVSNLQVOU-FIDNFTPOSA-N
MW629.92 g/mol
LogP7.43
Rot. Bonds5

About [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate (PubChem CID 71287496) has the molecular formula C38H63NO6 and a molecular weight of 629.92 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate
PubChem CID71287496
Molecular FormulaC38H63NO6
Molecular Weight629.92 g/mol
Exact Mass629.47
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate
SMILESCC(C)[C@@H](OC(=O)N(C)C)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H63NO6/c1-22(2)30(45-33(41)39(8)9)24-20-23(3)29-31(43-24)32(40)36(7)26-14-13-25-34(4,5)27(44-28-12-10-11-19-42-28)15-16-37(25)21-38(26,37)18-17-35(29,36)6/h22-32,40H,10-21H2,1-9H3/t23-,24-,25+,26+,27?,28+,29+,30-,31+,32+,35-,36-,37?,38+/m1/s1
InChIKeyHYZLBAVSNLQVOU-FIDNFTPOSA-N
XLogP7.43
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate 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)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate?
The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate (CID 71287496) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate?
The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate is CC(C)[C@@H](OC(=O)N(C)C)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CCCCO5)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate?
The InChIKey is HYZLBAVSNLQVOU-FIDNFTPOSA-N. The full InChI is InChI=1S/C38H63NO6/c1-22(2)30(45-33(41)39(8)9)24-20-23(3)29-31(43-24)32(40)36(7)26-14-13-25-34(4,5)27(44-28-12-10-11-19-42-28)15-16-37(25)21-38(26,37)18-17-35(29,36)6/h22-32,40H,10-21H2,1-9H3/t23-,24-,25+,26+,27?,28+,29+,30-,31+,32+,35-,36-,37?,38+/m1/s1.
What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate?
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate has a molecular weight of 629.92 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate is sourced from PubChem (CID 71287496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).