[(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C33H35FN3O6PS2 — CID 155574734

About [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

[(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 155574734) has the molecular formula C33H35FN3O6PS2 and a molecular weight of 683.76 g/mol. Its IUPAC name is [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 155574734
• Molecular Formula: C33H35FN3O6PS2
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.17
• IUPAC Name: [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@@H]1CCCC2CC(SSP)[C@H]21)CC3
• InChI: InChI=1S/C33H35FN3O6PS2/c1-3-33(41)19-10-23-29-17(12-37(23)30(38)18(19)13-42-31(33)39)28-21(8-7-16-14(2)20(34)11-22(35-29)27(16)28)36-32(40)43-24-6-4-5-15-9-25(26(15)24)45-46-44/h10-11,15,21,24-26,41H,3-9,12-13,44H2,1-2H3,(H,36,40)/t15?,21-,24+,25?,26+,33-/m0/s1
• InChIKey: OHKOBFZHULVUBO-RONGDDKYSA-N
• XLogP: 5.97
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 155574734) is [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)O[C@@H]1CCCC2CC(SSP)[C@H]21)CC3.

What is the InChIKey of [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is OHKOBFZHULVUBO-RONGDDKYSA-N. The full InChI is InChI=1S/C33H35FN3O6PS2/c1-3-33(41)19-10-23-29-17(12-37(23)30(38)18(19)13-42-31(33)39)28-21(8-7-16-14(2)20(34)11-22(35-29)27(16)28)36-32(40)43-24-6-4-5-15-9-25(26(15)24)45-46-44/h10-11,15,21,24-26,41H,3-9,12-13,44H2,1-2H3,(H,36,40)/t15?,21-,24+,25?,26+,33-/m0/s1.

What are the key properties of [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

[(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 683.76 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-8-(phosphanyldisulfanyl)-2-bicyclo[4.2.0]octanyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 155574734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).