2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

C40H44N6O14S3 — CID 143197191

About 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate

2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (PubChem CID 143197191) has the molecular formula C40H44N6O14S3 and a molecular weight of 929.02 g/mol. Its IUPAC name is 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
• PubChem CID: 143197191
• Molecular Formula: C40H44N6O14S3
• Molecular Weight: 929.02 g/mol
• Exact Mass: 928.21
• IUPAC Name: 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@H]3C1CC(NC(=O)OCCSSCCOC(=O)Nc2cccnc2/C=N/NC(N)=S)C(O)C(C)O1
• InChI: InChI=1S/C40H44N6O14S3/c1-18-32(49)23(45-39(55)59-10-12-63-62-11-9-58-38(54)44-22-6-4-8-42-24(22)16-43-46-37(41)61)13-26(60-18)20-14-40(56,27(48)17-47)15-21-28(20)35(52)31-30(34(21)51)33(50)19-5-3-7-25(57-2)29(19)36(31)53/h3-8,16,18,20,23,26,32,47,49,51-52,56H,9-15,17H2,1-2H3,(H,44,54)(H,45,55)(H3,41,46,61)/b43-16+/t18?,20-,23?,26?,32?,40?/m0/s1
• InChIKey: DCFJELUXUYJNSY-BXSQFYHKSA-N
• XLogP: 2.03
• TPSA: 310.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The IUPAC name of 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate (CID 143197191) is 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate.

What is the SMILES notation for 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The canonical SMILES for 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@H]3C1CC(NC(=O)OCCSSCCOC(=O)Nc2cccnc2/C=N/NC(N)=S)C(O)C(C)O1.

What is the InChIKey of 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

The InChIKey is DCFJELUXUYJNSY-BXSQFYHKSA-N. The full InChI is InChI=1S/C40H44N6O14S3/c1-18-32(49)23(45-39(55)59-10-12-63-62-11-9-58-38(54)44-22-6-4-8-42-24(22)16-43-46-37(41)61)13-26(60-18)20-14-40(56,27(48)17-47)15-21-28(20)35(52)31-30(34(21)51)33(50)19-5-3-7-25(57-2)29(19)36(31)53/h3-8,16,18,20,23,26,32,47,49,51-52,56H,9-15,17H2,1-2H3,(H,44,54)(H,45,55)(H3,41,46,61)/b43-16+/t18?,20-,23?,26?,32?,40?/m0/s1.

What are the key properties of 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate?

2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate has a molecular weight of 929.02 g/mol, XLogP of 2.03, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-hydroxy-2-methyl-6-[(1R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 143197191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).