[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate

C30H41FN2O7S — CID 175948794

IUPAC[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate
SMILESC/C(=C\c1cc(F)cc(N2CCS(=O)(=O)CC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N(C)C)/C=C/[C@@H]1C
InChIInChI=1S/C30H41FN2O7S/c1-19-6-8-25(34)18-26(35)29(36)28(20(2)7-9-27(19)40-30(37)32(4)5)21(3)14-22-15-23(31)17-24(16-22)33-10-12-41(38,39)13-11-33/h7,9,14-17,19-20,25,27-28,34H,6,8,10-13,18H2,1-5H3/b9-7+,21-14+/t19-,20-,25+,27-,28-/m0/s1
InChIKeyXGJYSZAOQISJRP-WJFVLJATSA-N
MW592.73 g/mol
LogP3.66
Rot. Bonds4

About [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate

[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate (PubChem CID 175948794) has the molecular formula C30H41FN2O7S and a molecular weight of 592.73 g/mol. Its IUPAC name is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate
PubChem CID175948794
Molecular FormulaC30H41FN2O7S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate
SMILESC/C(=C\c1cc(F)cc(N2CCS(=O)(=O)CC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N(C)C)/C=C/[C@@H]1C
InChIInChI=1S/C30H41FN2O7S/c1-19-6-8-25(34)18-26(35)29(36)28(20(2)7-9-27(19)40-30(37)32(4)5)21(3)14-22-15-23(31)17-24(16-22)33-10-12-41(38,39)13-11-33/h7,9,14-17,19-20,25,27-28,34H,6,8,10-13,18H2,1-5H3/b9-7+,21-14+/t19-,20-,25+,27-,28-/m0/s1
InChIKeyXGJYSZAOQISJRP-WJFVLJATSA-N
XLogP3.66
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate (CID 175948794) is [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate is C/C(=C\c1cc(F)cc(N2CCS(=O)(=O)CC2)c1)[C@H]1C(=O)C(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N(C)C)/C=C/[C@@H]1C.
What is the InChIKey of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate?
The InChIKey is XGJYSZAOQISJRP-WJFVLJATSA-N. The full InChI is InChI=1S/C30H41FN2O7S/c1-19-6-8-25(34)18-26(35)29(36)28(20(2)7-9-27(19)40-30(37)32(4)5)21(3)14-22-15-23(31)17-24(16-22)33-10-12-41(38,39)13-11-33/h7,9,14-17,19-20,25,27-28,34H,6,8,10-13,18H2,1-5H3/b9-7+,21-14+/t19-,20-,25+,27-,28-/m0/s1.
What are the key properties of [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate?
[(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate has a molecular weight of 592.73 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,5S,9R,12S)-5-[(E)-1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]prop-1-en-2-yl]-9-hydroxy-4,12-dimethyl-6,7-dioxocyclododec-2-en-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 175948794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).