(5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C42H54N8O12S2 — CID 25257774

About (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 25257774) has the molecular formula C42H54N8O12S2 and a molecular weight of 927.07 g/mol. Its IUPAC name is (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• PubChem CID: 25257774
• Molecular Formula: C42H54N8O12S2
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.33
• IUPAC Name: (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)COC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CO3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
• InChI: InChI=1S/C42H54N8O12S2/c1-23(2)33-37(53)61-25(15-29(51)43-17-31-45-27(19-57-31)35-49-41(5,21-59-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-58-32)36-50-42(6,22-60-36)40(56)48-34(24(3)4)38(54)62-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1
• InChIKey: XYRMIOZHCCBEEU-UOLLFOIHSA-N
• XLogP: 2.85
• TPSA: 264.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The IUPAC name of (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 25257774) is (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

What is the SMILES notation for (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The canonical SMILES for (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)COC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CO3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O.

What is the InChIKey of (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

The InChIKey is XYRMIOZHCCBEEU-UOLLFOIHSA-N. The full InChI is InChI=1S/C42H54N8O12S2/c1-23(2)33-37(53)61-25(15-29(51)43-17-31-45-27(19-57-31)35-49-41(5,21-59-35)39(55)47-33)11-7-9-13-63-64-14-10-8-12-26-16-30(52)44-18-32-46-28(20-58-32)36-50-42(6,22-60-36)40(56)48-34(24(3)4)38(54)62-26/h7-8,11-12,19-20,23-26,33-34H,9-10,13-18,21-22H2,1-6H3,(H,43,51)(H,44,52)(H,47,55)(H,48,56)/b11-7+,12-8+/t25-,26-,33+,34+,41+,42+/m1/s1.

What are the key properties of (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?

(5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 927.07 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 25257774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).