[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate

C38H57NO3 — CID 46704373

IUPAC[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C38H57NO3/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(42-33(40)39-26-12-10-9-11-13-26)20-22-37(28,6)27(25)15-17-30(36)38(29,7)23-19-31(34)41-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,40)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1
InChIKeyBRJOPPWSQMNOMY-DWTAHWIJSA-N
MW575.88 g/mol
LogP10.05
Rot. Bonds3

About [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate

[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate (PubChem CID 46704373) has the molecular formula C38H57NO3 and a molecular weight of 575.88 g/mol. Its IUPAC name is [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate
PubChem CID46704373
Molecular FormulaC38H57NO3
Molecular Weight575.88 g/mol
Exact Mass575.43
IUPAC Name[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C38H57NO3/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(42-33(40)39-26-12-10-9-11-13-26)20-22-37(28,6)27(25)15-17-30(36)38(29,7)23-19-31(34)41-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,40)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1
InChIKeyBRJOPPWSQMNOMY-DWTAHWIJSA-N
XLogP10.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate?
The IUPAC name of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate (CID 46704373) is [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate.
What is the SMILES notation for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate?
The canonical SMILES for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate?
The InChIKey is BRJOPPWSQMNOMY-DWTAHWIJSA-N. The full InChI is InChI=1S/C38H57NO3/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(42-33(40)39-26-12-10-9-11-13-26)20-22-37(28,6)27(25)15-17-30(36)38(29,7)23-19-31(34)41-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,40)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1.
What are the key properties of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate?
[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate has a molecular weight of 575.88 g/mol, XLogP of 10.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-phenylcarbamate is sourced from PubChem (CID 46704373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).