(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 123716616

About (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 123716616) 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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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: 123716616
• 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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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]2OC)C5=O)cc1
• InChI: InChI=1S/C41H42N2O15/c1-16-11-19-12-25(45)41(57-6)37(51)28-22(36(50)40(41,53)29(19)32(48)26(16)38(52)42-15-18-7-9-20(54-3)10-8-18)13-21-27(31(28)47)24(44)14-23(30(21)46)43-39-35(56-5)33(49)34(55-4)17(2)58-39/h7-11,13,17,25,33-35,39,45,47-49,53H,12,14-15H2,1-6H3,(H,42,52)/t17-,25+,33+,34-,35+,39?,40-,41+/m0/s1
• InChIKey: WZWZJMGCESVPNZ-WVLGTAKUSA-N
• XLogP: 1.26
• TPSA: 257.04 Ų
• H-Bond Donors: 6
• 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	1.26
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 (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 123716616) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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]2OC)C5=O)cc1.

What is the InChIKey of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 WZWZJMGCESVPNZ-WVLGTAKUSA-N. The full InChI is InChI=1S/C41H42N2O15/c1-16-11-19-12-25(45)41(57-6)37(51)28-22(36(50)40(41,53)29(19)32(48)26(16)38(52)42-15-18-7-9-20(54-3)10-8-18)13-21-27(31(28)47)24(44)14-23(30(21)46)43-39-35(56-5)33(49)34(55-4)17(2)58-39/h7-11,13,17,25,33-35,39,45,47-49,53H,12,14-15H2,1-6H3,(H,42,52)/t17-,25+,33+,34-,35+,39?,40-,41+/m0/s1.

What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 1.26, 8 rotatable bonds, 6 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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-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 123716616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).