methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

C28H31N3O4S — CID 10577490

IUPACmethyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@](O)(CS(=O)(=NC)c1ccccc1)[C@H]23)Nc1ccccc14
InChIInChI=1S/C28H31N3O4S/c1-4-18-16-31-15-14-27-20-12-8-9-13-21(20)30-24(27)22(25(32)35-3)23(18)28(33,26(27)31)17-36(34,29-2)19-10-6-5-7-11-19/h4-13,23,26,30,33H,14-17H2,1-3H3/b18-4-/t23-,26+,27-,28+,36?/m0/s1
InChIKeyXPYJRAGIPAQSTM-NJTXTTELSA-N
MW505.64 g/mol
LogP3.33
Rot. Bonds4

About methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 10577490) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID10577490
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namemethyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@](O)(CS(=O)(=NC)c1ccccc1)[C@H]23)Nc1ccccc14
InChIInChI=1S/C28H31N3O4S/c1-4-18-16-31-15-14-27-20-12-8-9-13-21(20)30-24(27)22(25(32)35-3)23(18)28(33,26(27)31)17-36(34,29-2)19-10-6-5-7-11-19/h4-13,23,26,30,33H,14-17H2,1-3H3/b18-4-/t23-,26+,27-,28+,36?/m0/s1
InChIKeyXPYJRAGIPAQSTM-NJTXTTELSA-N
XLogP3.33
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate 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 methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (CID 10577490) is methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1[C@](O)(CS(=O)(=NC)c1ccccc1)[C@H]23)Nc1ccccc14.
What is the InChIKey of methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is XPYJRAGIPAQSTM-NJTXTTELSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-4-18-16-31-15-14-27-20-12-8-9-13-21(20)30-24(27)22(25(32)35-3)23(18)28(33,26(27)31)17-36(34,29-2)19-10-6-5-7-11-19/h4-13,23,26,30,33H,14-17H2,1-3H3/b18-4-/t23-,26+,27-,28+,36?/m0/s1.
What are the key properties of methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12E,17R,18R)-12-ethylidene-18-hydroxy-18-[(N-methyl-S-phenylsulfonimidoyl)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 10577490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).