N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C30H30F3NO12 — CID 88792265

About N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88792265) has the molecular formula C30H30F3NO12 and a molecular weight of 653.56 g/mol. Its IUPAC name is N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 88792265
• Molecular Formula: C30H30F3NO12
• Molecular Weight: 653.56 g/mol
• Exact Mass: 653.17
• IUPAC Name: N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
• SMILES: COCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1
• InChI: InChI=1S/C30H30F3NO12/c1-11-23(36)15(34-28(41)30(31,32)33)7-18(45-11)46-17-9-29(42,12(2)35)8-14-20(17)27(40)22-21(25(14)38)24(37)13-5-4-6-16(44-10-43-3)19(13)26(22)39/h4-6,11,15,17-18,23,36,38,40,42H,7-10H2,1-3H3,(H,34,41)/t11?,15?,17-,18?,23?,29-/m0/s1
• InChIKey: SKBDUGLPHMBAIZ-KUPVYAPOSA-N
• XLogP: 1.72
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88792265) is N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is COCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1.

What is the InChIKey of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is SKBDUGLPHMBAIZ-KUPVYAPOSA-N. The full InChI is InChI=1S/C30H30F3NO12/c1-11-23(36)15(34-28(41)30(31,32)33)7-18(45-11)46-17-9-29(42,12(2)35)8-14-20(17)27(40)22-21(25(14)38)24(37)13-5-4-6-16(44-10-43-3)19(13)26(22)39/h4-6,11,15,17-18,23,36,38,40,42H,7-10H2,1-3H3,(H,34,41)/t11?,15?,17-,18?,23?,29-/m0/s1.

What are the key properties of N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?

N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 653.56 g/mol, XLogP of 1.72, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).