(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C34H40N2O11 — CID 25004445

IUPAC(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3OC1C[C@H](/N=C/N2CCCCCC2)[C@H](O)C(C)O1
InChIInChI=1S/C34H40N2O11/c1-17-29(39)20(35-16-36-10-5-3-4-6-11-36)12-24(46-17)47-22-14-34(44,23(38)15-37)13-19-26(22)33(43)28-27(31(19)41)30(40)18-8-7-9-21(45-2)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,3-6,10-15H2,1-2H3/b35-16+/t17?,20-,22-,24?,29+,34?/m0/s1
InChIKeyYRWLJDPJJULDAH-JNHNNWKTSA-N
MW652.70 g/mol
LogP1.95
Rot. Bonds7

About (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 25004445) has the molecular formula C34H40N2O11 and a molecular weight of 652.70 g/mol. Its IUPAC name is (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID25004445
Molecular FormulaC34H40N2O11
Molecular Weight652.70 g/mol
Exact Mass652.26
IUPAC Name(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3OC1C[C@H](/N=C/N2CCCCCC2)[C@H](O)C(C)O1
InChIInChI=1S/C34H40N2O11/c1-17-29(39)20(35-16-36-10-5-3-4-6-11-36)12-24(46-17)47-22-14-34(44,23(38)15-37)13-19-26(22)33(43)28-27(31(19)41)30(40)18-8-7-9-21(45-2)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,3-6,10-15H2,1-2H3/b35-16+/t17?,20-,22-,24?,29+,34?/m0/s1
InChIKeyYRWLJDPJJULDAH-JNHNNWKTSA-N
XLogP1.95
TPSA195.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(pyrrolidin-1-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25007338
(7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25008734
N'-[(3R,4S)-3-hydroxy-2-methyl-6-[[(1S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-N,N-dipropylmethanimidamide
CID 25003755
N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
CID 3078109
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
[(2S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium chloride
CID 177485849
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 121459604
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;methane
CID 158554486

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 25004445) is (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)C[C@@H]3OC1C[C@H](/N=C/N2CCCCCC2)[C@H](O)C(C)O1.
What is the InChIKey of (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is YRWLJDPJJULDAH-JNHNNWKTSA-N. The full InChI is InChI=1S/C34H40N2O11/c1-17-29(39)20(35-16-36-10-5-3-4-6-11-36)12-24(46-17)47-22-14-34(44,23(38)15-37)13-19-26(22)33(43)28-27(31(19)41)30(40)18-8-7-9-21(45-2)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,3-6,10-15H2,1-2H3/b35-16+/t17?,20-,22-,24?,29+,34?/m0/s1.
What are the key properties of (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 652.70 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(4S,5S)-4-(azepan-1-ylmethylideneamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 25004445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).