[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate

C20H15NO10 — CID 91103384

IUPAC[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](OC=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C20H15NO10/c21-19(29)11-9(24)4-7-16(31-5-22)12-13(18(28)20(7,30)17(11)27)15(26)10-6(14(12)25)2-1-3-8(10)23/h1-3,5,7,11,16,23,25-26,30H,4H2,(H2,21,29)/t7-,11?,16-,20-/m1/s1
InChIKeyQDOWPIUBMSLZOJ-PAZLXWTESA-N
MW429.34 g/mol
LogP-0.64
Rot. Bonds3

About [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate

[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate (PubChem CID 91103384) has the molecular formula C20H15NO10 and a molecular weight of 429.34 g/mol. Its IUPAC name is [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate.

Molecular Properties

Compound Name[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
PubChem CID91103384
Molecular FormulaC20H15NO10
Molecular Weight429.34 g/mol
Exact Mass429.07
IUPAC Name[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](OC=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C20H15NO10/c21-19(29)11-9(24)4-7-16(31-5-22)12-13(18(28)20(7,30)17(11)27)15(26)10-6(14(12)25)2-1-3-8(10)23/h1-3,5,7,11,16,23,25-26,30H,4H2,(H2,21,29)/t7-,11?,16-,20-/m1/s1
InChIKeyQDOWPIUBMSLZOJ-PAZLXWTESA-N
XLogP-0.64
TPSA201.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91263289
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91016813
(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567
(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91254674
(15S,16S,20R)-16-(dimethylamino)-2,20-dihydroxy-6-(2-methylprop-1-enyl)-17,19,21-trioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11-hexaene-18-carboxamide
CID 91059899
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 3-methylbutanoate
CID 90875487

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate?
The IUPAC name of [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate (CID 91103384) is [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate.
What is the SMILES notation for [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate?
The canonical SMILES for [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate is NC(=O)C1C(=O)C[C@@H]2[C@@H](OC=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)[C@]2(O)C1=O.
What is the InChIKey of [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate?
The InChIKey is QDOWPIUBMSLZOJ-PAZLXWTESA-N. The full InChI is InChI=1S/C20H15NO10/c21-19(29)11-9(24)4-7-16(31-5-22)12-13(18(28)20(7,30)17(11)27)15(26)10-6(14(12)25)2-1-3-8(10)23/h1-3,5,7,11,16,23,25-26,30H,4H2,(H2,21,29)/t7-,11?,16-,20-/m1/s1.
What are the key properties of [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate?
[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate has a molecular weight of 429.34 g/mol, XLogP of -0.64, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate is sourced from PubChem (CID 91103384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).