(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

C20H21NO8 — CID 54733380

IUPAC(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21
InChIInChI=1S/C20H21NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13,16,22,25-26,28-29H,5-6H2,1H3,(H2,21,27)/t7?,9?,13?,16?,19-,20+/m1/s1
InChIKeyLJUYEESRPGEKJG-TYSLNVGNSA-N
MW403.39 g/mol
LogP-0.59
Rot. Bonds1

About (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (PubChem CID 54733380) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
PubChem CID54733380
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21
InChIInChI=1S/C20H21NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13,16,22,25-26,28-29H,5-6H2,1H3,(H2,21,27)/t7?,9?,13?,16?,19-,20+/m1/s1
InChIKeyLJUYEESRPGEKJG-TYSLNVGNSA-N
XLogP-0.59
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?
The IUPAC name of (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (CID 54733380) is (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is C[C@@]1(O)c2cccc(O)c2C(=O)C2C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21.
What is the InChIKey of (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?
The InChIKey is LJUYEESRPGEKJG-TYSLNVGNSA-N. The full InChI is InChI=1S/C20H21NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13,16,22,25-26,28-29H,5-6H2,1H3,(H2,21,27)/t7?,9?,13?,16?,19-,20+/m1/s1.
What are the key properties of (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?
(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide has a molecular weight of 403.39 g/mol, XLogP of -0.59, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54733380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).