(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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide

C41H42N2O15 — CID 123383239

About (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide

(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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 123383239) has the molecular formula C41H42N2O15 and a molecular weight of 802.79 g/mol. Its IUPAC name is (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
• PubChem CID: 123383239
• Molecular Formula: C41H42N2O15
• Molecular Weight: 802.79 g/mol
• Exact Mass: 802.26
• IUPAC Name: (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2c(C)cc3c(c2O)[C@]2(O)C(=O)c4cc5c(c(O)c4C(=O)[C@]2(OC)[C@H](O)C3)C(=O)CC(=NC2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2CO)C5=O)cc1
• InChI: InChI=1S/C41H42N2O15/c1-16-10-19-11-26(46)41(57-5)37(52)29-22(36(51)40(41,54)30(19)34(50)27(16)38(53)42-14-18-6-8-20(55-3)9-7-18)12-21-28(33(29)49)25(45)13-24(31(21)47)43-39-23(15-44)32(48)35(56-4)17(2)58-39/h6-10,12,17,23,26,32,35,39,44,46,48-50,54H,11,13-15H2,1-5H3,(H,42,53)/t17-,23+,26+,32-,35-,39?,40-,41+/m0/s1
• InChIKey: NVFYVCYVWSVJDX-NOQHFVAWSA-N
• XLogP: 0.85
• TPSA: 268.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.79
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
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 (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide?

The IUPAC name of (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide (CID 123383239) is (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

What is the SMILES notation for (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide?

The canonical SMILES for (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide is COc1ccc(CNC(=O)c2c(C)cc3c(c2O)[C@]2(O)C(=O)c4cc5c(c(O)c4C(=O)[C@]2(OC)[C@H](O)C3)C(=O)CC(=NC2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2CO)C5=O)cc1.

What is the InChIKey of (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide?

The InChIKey is NVFYVCYVWSVJDX-NOQHFVAWSA-N. The full InChI is InChI=1S/C41H42N2O15/c1-16-10-19-11-26(46)41(57-5)37(52)29-22(36(51)40(41,54)30(19)34(50)27(16)38(53)42-14-18-6-8-20(55-3)9-7-18)12-21-28(33(29)49)25(45)13-24(31(21)47)43-39-23(15-44)32(48)35(56-4)17(2)58-39/h6-10,12,17,23,26,32,35,39,44,46,48-50,54H,11,13-15H2,1-5H3,(H,42,53)/t17-,23+,26+,32-,35-,39?,40-,41+/m0/s1.

What are the key properties of (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide?

(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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 802.79 g/mol, XLogP of 0.85, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide is sourced from PubChem (CID 123383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).