[(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate

C39H41NO20 — CID 153471558

About [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate

[(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate (PubChem CID 153471558) has the molecular formula C39H41NO20 and a molecular weight of 843.74 g/mol. Its IUPAC name is [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate.

Molecular Properties

• Compound Name: [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate
• PubChem CID: 153471558
• Molecular Formula: C39H41NO20
• Molecular Weight: 843.74 g/mol
• Exact Mass: 843.22
• IUPAC Name: [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate
• SMILES: COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)OC=O)c1O)[C@H](O[C@@H]1OC(C)[C@H](O)C(O[C@@H]4OC[C@@H](O)[C@H](O)C4O)[C@H]1O)[C@H]3O)C2=O
• InChI: InChI=1S/C39H41NO20/c1-11-4-17-24(31(50)21(11)37(54)40-20(8-41)57-10-42)23-15(7-16-25(32(23)51)28(47)14-5-13(55-3)6-18(43)22(14)27(16)46)29(48)35(17)59-39-34(53)36(26(45)12(2)58-39)60-38-33(52)30(49)19(44)9-56-38/h4-7,10,12,19-20,26,29-30,33-36,38-39,41,43-45,48-53H,8-9H2,1-3H3,(H,40,54)/t12?,19-,20+,26+,29+,30+,33?,34-,35+,36?,38+,39+/m1/s1
• InChIKey: YUEFXQWADFSZCP-BDADFXAUSA-N
• XLogP: -1.82
• TPSA: 337.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.74
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate?

The IUPAC name of [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate (CID 153471558) is [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate.

What is the SMILES notation for [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate?

The canonical SMILES for [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)OC=O)c1O)[C@H](O[C@@H]1OC(C)[C@H](O)C(O[C@@H]4OC[C@@H](O)[C@H](O)C4O)[C@H]1O)[C@H]3O)C2=O.

What is the InChIKey of [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate?

The InChIKey is YUEFXQWADFSZCP-BDADFXAUSA-N. The full InChI is InChI=1S/C39H41NO20/c1-11-4-17-24(31(50)21(11)37(54)40-20(8-41)57-10-42)23-15(7-16-25(32(23)51)28(47)14-5-13(55-3)6-18(43)22(14)27(16)46)29(48)35(17)59-39-34(53)36(26(45)12(2)58-39)60-38-33(52)30(49)19(44)9-56-38/h4-7,10,12,19-20,26,29-30,33-36,38-39,41,43-45,48-53H,8-9H2,1-3H3,(H,40,54)/t12?,19-,20+,26+,29+,30+,33?,34-,35+,36?,38+,39+/m1/s1.

What are the key properties of [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate?

[(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate has a molecular weight of 843.74 g/mol, XLogP of -1.82, 10 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate is sourced from PubChem (CID 153471558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).