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

C37H41NO15 — CID 123838542

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

2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123838542) has the molecular formula C37H41NO15 and a molecular weight of 739.73 g/mol. Its IUPAC name is 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• PubChem CID: 123838542
• Molecular Formula: C37H41NO15
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.25
• IUPAC Name: 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](CO)C(N=C2CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)OCC(C)C)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
• InChI: InChI=1S/C37H41NO15/c1-13(2)12-52-35(48)23-14(3)7-16-8-22(41)37(51-6)33(47)25-18(32(46)36(37,49)26(16)30(23)45)9-17-24(29(25)44)21(40)10-20(27(17)42)38-34-19(11-39)28(43)31(50-5)15(4)53-34/h7,9,13,15,19,22,28,31,34,39,41,43-45,49H,8,10-12H2,1-6H3/t15-,19+,22+,28-,31-,34?,36-,37+/m0/s1
• InChIKey: LZUPJFWRAWIGRA-GYLYOSBVSA-N
• XLogP: 0.73
• TPSA: 256.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123838542) is 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

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

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

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

The InChIKey is LZUPJFWRAWIGRA-GYLYOSBVSA-N. The full InChI is InChI=1S/C37H41NO15/c1-13(2)12-52-35(48)23-14(3)7-16-8-22(41)37(51-6)33(47)25-18(32(46)36(37,49)26(16)30(23)45)9-17-24(29(25)44)21(40)10-20(27(17)42)38-34-19(11-39)28(43)31(50-5)15(4)53-34/h7,9,13,15,19,22,28,31,34,39,41,43-45,49H,8,10-12H2,1-6H3/t15-,19+,22+,28-,31-,34?,36-,37+/m0/s1.

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

2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 739.73 g/mol, XLogP of 0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123838542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).