(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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone

C43H45N3O14 — CID 123489049

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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone

(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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone (PubChem CID 123489049) has the molecular formula C43H45N3O14 and a molecular weight of 827.84 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-3-methyl-2-(4-phenylpiperazine-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-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
• PubChem CID: 123489049
• Molecular Formula: C43H45N3O14
• Molecular Weight: 827.84 g/mol
• Exact Mass: 827.29
• 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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](OC)C(N=C2CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)N6CCN(c7ccccc7)CC6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
• InChI: InChI=1S/C43H45N3O14/c1-19-15-21-16-27(48)43(59-5)39(54)30-24(17-23-29(33(30)50)26(47)18-25(32(23)49)44-40-37(58-4)35(52)36(57-3)20(2)60-40)38(53)42(43,56)31(21)34(51)28(19)41(55)46-13-11-45(12-14-46)22-9-7-6-8-10-22/h6-10,15,17,20,27,35-37,40,48,50-52,56H,11-14,16,18H2,1-5H3/t20-,27+,35+,36-,37+,40?,42-,43+/m0/s1
• InChIKey: UQIGJYLNWHPHPJ-HSWDIRFZSA-N
• XLogP: 1.28
• TPSA: 242.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.84
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
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-3-methyl-2-(4-phenylpiperazine-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-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone (CID 123489049) 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-3-methyl-2-(4-phenylpiperazine-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-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-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-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone is CO[C@@H]1[C@@H](O)[C@@H](OC)C(N=C2CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)N6CCN(c7ccccc7)CC6)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-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

The InChIKey is UQIGJYLNWHPHPJ-HSWDIRFZSA-N. The full InChI is InChI=1S/C43H45N3O14/c1-19-15-21-16-27(48)43(59-5)39(54)30-24(17-23-29(33(30)50)26(47)18-25(32(23)49)44-40-37(58-4)35(52)36(57-3)20(2)60-40)38(53)42(43,56)31(21)34(51)28(19)41(55)46-13-11-45(12-14-46)22-9-7-6-8-10-22/h6-10,15,17,20,27,35-37,40,48,50-52,56H,11-14,16,18H2,1-5H3/t20-,27+,35+,36-,37+,40?,42-,43+/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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone?

(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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone has a molecular weight of 827.84 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 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-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone is sourced from PubChem (CID 123489049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).