N-[(2S,3S,4S)-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]-4-oxohexanamide

C33H37NO13 — CID 155711049

IUPACN-[(2S,3S,4S)-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]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@H]1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C33H37NO13/c1-4-15(36)8-9-22(38)34-18-10-23(46-14(2)28(18)39)47-20-12-33(44,21(37)13-35)11-17-25(20)32(43)27-26(30(17)41)29(40)16-6-5-7-19(45-3)24(16)31(27)42/h5-7,14,18,20,23,28,35,39,41,43-44H,4,8-13H2,1-3H3,(H,34,38)/t14-,18-,20-,23?,28+,33-/m0/s1
InChIKeyFCFOUSRRBDOODB-ISGGFQJVSA-N
MW655.65 g/mol
LogP0.92
Rot. Bonds10

About N-[(2S,3S,4S)-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]-4-oxohexanamide

N-[(2S,3S,4S)-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]-4-oxohexanamide (PubChem CID 155711049) has the molecular formula C33H37NO13 and a molecular weight of 655.65 g/mol. Its IUPAC name is N-[(2S,3S,4S)-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]-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-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]-4-oxohexanamide
PubChem CID155711049
Molecular FormulaC33H37NO13
Molecular Weight655.65 g/mol
Exact Mass655.23
IUPAC NameN-[(2S,3S,4S)-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]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@H]1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C33H37NO13/c1-4-15(36)8-9-22(38)34-18-10-23(46-14(2)28(18)39)47-20-12-33(44,21(37)13-35)11-17-25(20)32(43)27-26(30(17)41)29(40)16-6-5-7-19(45-3)24(16)31(27)42/h5-7,14,18,20,23,28,35,39,41,43-44H,4,8-13H2,1-3H3,(H,34,38)/t14-,18-,20-,23?,28+,33-/m0/s1
InChIKeyFCFOUSRRBDOODB-ISGGFQJVSA-N
XLogP0.92
TPSA226.22 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4S)-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]-4-oxohexanamide with MolForge

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Related Compounds

4-[[(3S,4R)-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]amino]-4-oxobutanoic acid
CID 155624542
N-[(2S,3S,4S,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]-4-oxopentanamide
CID 71695794
3-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,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]propanamide
CID 118154724
N-[(2S,3R,4S,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]acetamide
CID 23630405
4-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-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]butanamide
CID 164841748
2-amino-N-[2-[[2-[[2-[[(2S,3S,4S,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]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266
tert-butyl N-[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]carbamate
CID 66657117
4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanehydrazonoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 88990312
[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]sulfamic acid
CID 70405711
2-azido-N-[(2S,3S,4S,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]acetamide
CID 164841755
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,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]amino]-4-oxobutanoyl]oxyethyl] butanedioate
CID 11125796
2,3-bis[[[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]amino]oxy]butanedioic acid
CID 174960668

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-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]-4-oxohexanamide?
The IUPAC name of N-[(2S,3S,4S)-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]-4-oxohexanamide (CID 155711049) is N-[(2S,3S,4S)-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]-4-oxohexanamide.
What is the SMILES notation for N-[(2S,3S,4S)-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]-4-oxohexanamide?
The canonical SMILES for N-[(2S,3S,4S)-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]-4-oxohexanamide is CCC(=O)CCC(=O)N[C@H]1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of N-[(2S,3S,4S)-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]-4-oxohexanamide?
The InChIKey is FCFOUSRRBDOODB-ISGGFQJVSA-N. The full InChI is InChI=1S/C33H37NO13/c1-4-15(36)8-9-22(38)34-18-10-23(46-14(2)28(18)39)47-20-12-33(44,21(37)13-35)11-17-25(20)32(43)27-26(30(17)41)29(40)16-6-5-7-19(45-3)24(16)31(27)42/h5-7,14,18,20,23,28,35,39,41,43-44H,4,8-13H2,1-3H3,(H,34,38)/t14-,18-,20-,23?,28+,33-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-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]-4-oxohexanamide?
N-[(2S,3S,4S)-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]-4-oxohexanamide has a molecular weight of 655.65 g/mol, XLogP of 0.92, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-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]-4-oxohexanamide is sourced from PubChem (CID 155711049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).