S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate

C34H52N4O6S2 — CID 123981531

About S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate

S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate (PubChem CID 123981531) has the molecular formula C34H52N4O6S2 and a molecular weight of 676.95 g/mol. Its IUPAC name is S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate.

Molecular Properties

• Compound Name: S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
• PubChem CID: 123981531
• Molecular Formula: C34H52N4O6S2
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.33
• IUPAC Name: S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
• SMILES: CC=C1NC(=O)c2csc(n2)CNC(=O)C[C@@H](C=CCCSC(=O)CCCCCCCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C34H52N4O6S2/c1-5-7-8-9-10-11-12-13-14-15-19-30(40)45-20-17-16-18-25-21-28(39)35-22-29-36-27(23-46-29)33(42)37-26(6-2)32(41)38-31(24(3)4)34(43)44-25/h6,16,18,23-25,31H,5,7-15,17,19-22H2,1-4H3,(H,35,39)(H,37,42)(H,38,41)/t25-,31+/m1/s1
• InChIKey: PRXVUQNAMQYCRQ-NJHZRGNWSA-N
• XLogP: 6.37
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate?

The IUPAC name of S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate (CID 123981531) is S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate.

What is the SMILES notation for S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate?

The canonical SMILES for S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate is CC=C1NC(=O)c2csc(n2)CNC(=O)C[C@@H](C=CCCSC(=O)CCCCCCCCCCCC)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate?

The InChIKey is PRXVUQNAMQYCRQ-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H52N4O6S2/c1-5-7-8-9-10-11-12-13-14-15-19-30(40)45-20-17-16-18-25-21-28(39)35-22-29-36-27(23-46-29)33(42)37-26(6-2)32(41)38-31(24(3)4)34(43)44-25/h6,16,18,23-25,31H,5,7-15,17,19-22H2,1-4H3,(H,35,39)(H,37,42)(H,38,41)/t25-,31+/m1/s1.

What are the key properties of S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate?

S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate has a molecular weight of 676.95 g/mol, XLogP of 6.37, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate is sourced from PubChem (CID 123981531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).