(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone

C37H40N2O14 — CID 123785035

About (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone

(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone (PubChem CID 123785035) has the molecular formula C37H40N2O14 and a molecular weight of 736.73 g/mol. Its IUPAC name is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone.

Molecular Properties

• Compound Name: (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
• PubChem CID: 123785035
• Molecular Formula: C37H40N2O14
• Molecular Weight: 736.73 g/mol
• Exact Mass: 736.25
• IUPAC Name: (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](CO)[C@@H](N=C2CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)N6CCCC6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
• InChI: InChI=1S/C37H40N2O14/c1-14-9-16-10-22(42)37(52-4)33(48)25-18(32(47)36(37,50)26(16)30(46)23(14)35(49)39-7-5-6-8-39)11-17-24(29(25)45)21(41)12-20(27(17)43)38-34-19(13-40)28(44)31(51-3)15(2)53-34/h9,11,15,19,22,28,31,34,40,42,44-46,50H,5-8,10,12-13H2,1-4H3/t15-,19+,22+,28-,31-,34-,36-,37+/m0/s1
• InChIKey: XYPHEWGKIXJKGK-VEGIYODVSA-N
• XLogP: 0.15
• TPSA: 250.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.73
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

The IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone (CID 123785035) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone.

What is the SMILES notation for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

The canonical SMILES for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone is CO[C@@H]1[C@@H](O)[C@@H](CO)[C@@H](N=C2CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)N6CCCC6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C.

What is the InChIKey of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

The InChIKey is XYPHEWGKIXJKGK-VEGIYODVSA-N. The full InChI is InChI=1S/C37H40N2O14/c1-14-9-16-10-22(42)37(52-4)33(48)25-18(32(47)36(37,50)26(16)30(46)23(14)35(49)39-7-5-6-8-39)11-17-24(29(25)45)21(41)12-20(27(17)43)38-34-19(13-40)28(44)31(51-3)15(2)53-34/h9,11,15,19,22,28,31,34,40,42,44-46,50H,5-8,10,12-13H2,1-4H3/t15-,19+,22+,28-,31-,34-,36-,37+/m0/s1.

What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone has a molecular weight of 736.73 g/mol, XLogP of 0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone is sourced from PubChem (CID 123785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).