(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

C40H42N2O20 — CID 11714875

About (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 11714875) has the molecular formula C40H42N2O20 and a molecular weight of 870.77 g/mol. Its IUPAC name is (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 11714875
• Molecular Formula: C40H42N2O20
• Molecular Weight: 870.77 g/mol
• Exact Mass: 870.23
• IUPAC Name: (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES: COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C)[C@H](O[C@H](OCC(=O)O)C(=O)O)[C@H]1O)[C@H]3O)C2=O
• InChI: InChI=1S/C40H42N2O20/c1-12-6-18-25(31(50)22(12)36(53)41-19(10-43)37(54)55)24-16(9-17-26(32(24)51)29(48)15-7-14(58-5)8-20(44)23(15)28(17)47)30(49)34(18)61-39-33(52)35(27(42(3)4)13(2)60-39)62-40(38(56)57)59-11-21(45)46/h6-9,13,19,27,30,33-35,39-40,43-44,49-52H,10-11H2,1-5H3,(H,41,53)(H,45,46)(H,54,55)(H,56,57)/t13-,19+,27+,30+,33-,34+,35+,39+,40+/m1/s1
• InChIKey: WOHVQNHRFSNMEW-DOTQSKHOSA-N
• XLogP: -0.22
• TPSA: 345.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.77
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 11714875) is (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C)[C@H](O[C@H](OCC(=O)O)C(=O)O)[C@H]1O)[C@H]3O)C2=O.

What is the InChIKey of (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?

The InChIKey is WOHVQNHRFSNMEW-DOTQSKHOSA-N. The full InChI is InChI=1S/C40H42N2O20/c1-12-6-18-25(31(50)22(12)36(53)41-19(10-43)37(54)55)24-16(9-17-26(32(24)51)29(48)15-7-14(58-5)8-20(44)23(15)28(17)47)30(49)34(18)61-39-33(52)35(27(42(3)4)13(2)60-39)62-40(38(56)57)59-11-21(45)46/h6-9,13,19,27,30,33-35,39-40,43-44,49-52H,10-11H2,1-5H3,(H,41,53)(H,45,46)(H,54,55)(H,56,57)/t13-,19+,27+,30+,33-,34+,35+,39+,40+/m1/s1.

What are the key properties of (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 870.77 g/mol, XLogP of -0.22, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 11714875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).