[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate

C34H32N6O8S4 — CID 15608592

IUPAC[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate
SMILESCC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](COC(C)=O)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N3C1=O)C(=O)N2C
InChIInChI=1S/C34H32N6O8S4/c1-17(41)47-15-33-27(45)39-23-29(19-9-5-7-11-21(19)35-23,13-31(39,49-51-33)25(43)37(33)3)30-14-32-26(44)38(4)34(52-50-32,16-48-18(2)42)28(46)40(32)24(30)36-22-12-8-6-10-20(22)30/h5-12,23-24,35-36H,13-16H2,1-4H3/t23-,24-,29+,30+,31+,32+,33+,34+/m1/s1
InChIKeyVCLCKHBUWSGESY-IKNIOFOHSA-N
MW780.93 g/mol
LogP2.48
Rot. Bonds5

About [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate

[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate (PubChem CID 15608592) has the molecular formula C34H32N6O8S4 and a molecular weight of 780.93 g/mol. Its IUPAC name is [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate
PubChem CID15608592
Molecular FormulaC34H32N6O8S4
Molecular Weight780.93 g/mol
Exact Mass780.12
IUPAC Name[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate
SMILESCC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](COC(C)=O)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N3C1=O)C(=O)N2C
InChIInChI=1S/C34H32N6O8S4/c1-17(41)47-15-33-27(45)39-23-29(19-9-5-7-11-21(19)35-23,13-31(39,49-51-33)25(43)37(33)3)30-14-32-26(44)38(4)34(52-50-32,16-48-18(2)42)28(46)40(32)24(30)36-22-12-8-6-10-20(22)30/h5-12,23-24,35-36H,13-16H2,1-4H3/t23-,24-,29+,30+,31+,32+,33+,34+/m1/s1
InChIKeyVCLCKHBUWSGESY-IKNIOFOHSA-N
XLogP2.48
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate 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 [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate?
The IUPAC name of [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate (CID 15608592) is [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate?
The canonical SMILES for [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate is CC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](COC(C)=O)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N3C1=O)C(=O)N2C.
What is the InChIKey of [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate?
The InChIKey is VCLCKHBUWSGESY-IKNIOFOHSA-N. The full InChI is InChI=1S/C34H32N6O8S4/c1-17(41)47-15-33-27(45)39-23-29(19-9-5-7-11-21(19)35-23,13-31(39,49-51-33)25(43)37(33)3)30-14-32-26(44)38(4)34(52-50-32,16-48-18(2)42)28(46)40(32)24(30)36-22-12-8-6-10-20(22)30/h5-12,23-24,35-36H,13-16H2,1-4H3/t23-,24-,29+,30+,31+,32+,33+,34+/m1/s1.
What are the key properties of [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate?
[(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate has a molecular weight of 780.93 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14-(acetyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl acetate is sourced from PubChem (CID 15608592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).