O-[[(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-phenylcarbamothioate

C38H57NO2S — CID 46702069

IUPACO-[[(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-phenylcarbamothioate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=S)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C38H57NO2S/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(41-33(42)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)40-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,42)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1
InChIKeyCOHPFPKNFGTJLS-DWTAHWIJSA-N
MW591.95 g/mol
LogP10.22
Rot. Bonds3

About O-[[(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-phenylcarbamothioate

O-[[(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-phenylcarbamothioate (PubChem CID 46702069) has the molecular formula C38H57NO2S and a molecular weight of 591.95 g/mol. Its IUPAC name is O-[[(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-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[(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-phenylcarbamothioate
PubChem CID46702069
Molecular FormulaC38H57NO2S
Molecular Weight591.95 g/mol
Exact Mass591.41
IUPAC NameO-[[(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-phenylcarbamothioate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=S)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C38H57NO2S/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(41-33(42)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)40-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,42)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1
InChIKeyCOHPFPKNFGTJLS-DWTAHWIJSA-N
XLogP10.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.95
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[[(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-phenylcarbamothioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-[[(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-phenylcarbamothioate?
The IUPAC name of O-[[(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-phenylcarbamothioate (CID 46702069) is O-[[(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-phenylcarbamothioate.
What is the SMILES notation for O-[[(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-phenylcarbamothioate?
The canonical SMILES for O-[[(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-phenylcarbamothioate is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=S)Nc6ccccc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of O-[[(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-phenylcarbamothioate?
The InChIKey is COHPFPKNFGTJLS-DWTAHWIJSA-N. The full InChI is InChI=1S/C38H57NO2S/c1-34(2)29-18-21-36(5)24-25-14-16-28-35(3,4)32(41-33(42)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)40-8/h9-14,27-32H,15-24H2,1-8H3,(H,39,42)/t27-,28-,29-,30-,31-,32+,36-,37+,38-/m0/s1.
What are the key properties of O-[[(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-phenylcarbamothioate?
O-[[(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-phenylcarbamothioate has a molecular weight of 591.95 g/mol, XLogP of 10.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(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-phenylcarbamothioate is sourced from PubChem (CID 46702069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).