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

C34H42N2O11 — CID 25003755

IUPACN'-[(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
SMILESCCCN(/C=N/[C@H]1CC(O[C@H]2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)[C@@H]1O)CCC
InChIInChI=1S/C34H42N2O11/c1-5-10-36(11-6-2)16-35-20-12-24(46-17(3)29(20)39)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(45-4)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,5-6,10-15H2,1-4H3/b35-16+/t17?,20-,22-,24?,29-,34?/m0/s1
InChIKeyFBTHGEXOAHQDFY-OVTYORBBSA-N
MW654.71 g/mol
LogP2.19
Rot. Bonds11

About 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

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 (PubChem CID 25003755) has the molecular formula C34H42N2O11 and a molecular weight of 654.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID25003755
Molecular FormulaC34H42N2O11
Molecular Weight654.71 g/mol
Exact Mass654.28
IUPAC NameN'-[(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
SMILESCCCN(/C=N/[C@H]1CC(O[C@H]2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)[C@@H]1O)CCC
InChIInChI=1S/C34H42N2O11/c1-5-10-36(11-6-2)16-35-20-12-24(46-17(3)29(20)39)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(45-4)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,5-6,10-15H2,1-4H3/b35-16+/t17?,20-,22-,24?,29-,34?/m0/s1
InChIKeyFBTHGEXOAHQDFY-OVTYORBBSA-N
XLogP2.19
TPSA195.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 52.19
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'}

Analyze 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 with MolForge

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Related Compounds

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)-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
(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
(7S,9S)-7-[(2R,4R,5R)-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;hydrochloride
CID 123134690
(7S,9S)-7-[(2R,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;iron(3+)
CID 10257992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(/C=N/[C@H]1CC(O[C@H]2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)[C@@H]1O)CCC.
What is the InChIKey of 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?
The InChIKey is FBTHGEXOAHQDFY-OVTYORBBSA-N. The full InChI is InChI=1S/C34H42N2O11/c1-5-10-36(11-6-2)16-35-20-12-24(46-17(3)29(20)39)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(45-4)25(18)32(28)42/h7-9,16-17,20,22,24,29,37,39,41,43-44H,5-6,10-15H2,1-4H3/b35-16+/t17?,20-,22-,24?,29-,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 654.71 g/mol, XLogP of 2.19, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25003755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).