(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one

C31H38N2O11 — CID 135502347

About (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one

(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one (PubChem CID 135502347) has the molecular formula C31H38N2O11 and a molecular weight of 614.65 g/mol. Its IUPAC name is (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one.

Molecular Properties

• Compound Name: (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
• PubChem CID: 135502347
• Molecular Formula: C31H38N2O11
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
• SMILES: [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](OC1CC(N2CCOCC2)C(O)C(C)O1)C[C@](O)(C(O)CO)C3
• InChI: InChI=1S/C31H38N2O11/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3/b32-26+/t14?,17?,19-,20?,21?,27?,31-/m0/s1
• InChIKey: NKENCCZPOLWWRP-JZUHIOKMSA-N
• XLogP: 0.35
• TPSA: 202.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The IUPAC name of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one (CID 135502347) is (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one.

What is the SMILES notation for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The canonical SMILES for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one is [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](OC1CC(N2CCOCC2)C(O)C(C)O1)C[C@](O)(C(O)CO)C3.

What is the InChIKey of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

The InChIKey is NKENCCZPOLWWRP-JZUHIOKMSA-N. The full InChI is InChI=1S/C31H38N2O11/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3/b32-26+/t14?,17?,19-,20?,21?,27?,31-/m0/s1.

What are the key properties of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one?

(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one has a molecular weight of 614.65 g/mol, XLogP of 0.35, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one is sourced from PubChem (CID 135502347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).