(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C21H21NO8 — CID 59512779

IUPAC(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C21H21NO8/c1-7-9-6-10-13(16(25)12-8(20(10,2)29)4-3-5-11(12)23)17(26)21(9,30)18(27)14(15(7)24)19(22)28/h3-5,7,9-10,23,25,27,29-30H,6H2,1-2H3,(H2,22,28)/t7-,9-,10-,20+,21-/m0/s1
InChIKeyHPHNBENLUWNGFO-IEWBRLGQSA-N
MW415.40 g/mol
LogP0.33
Rot. Bonds1

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

(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 59512779) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID59512779
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C21H21NO8/c1-7-9-6-10-13(16(25)12-8(20(10,2)29)4-3-5-11(12)23)17(26)21(9,30)18(27)14(15(7)24)19(22)28/h3-5,7,9-10,23,25,27,29-30H,6H2,1-2H3,(H2,22,28)/t7-,9-,10-,20+,21-/m0/s1
InChIKeyHPHNBENLUWNGFO-IEWBRLGQSA-N
XLogP0.33
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 59512779) is (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is HPHNBENLUWNGFO-IEWBRLGQSA-N. The full InChI is InChI=1S/C21H21NO8/c1-7-9-6-10-13(16(25)12-8(20(10,2)29)4-3-5-11(12)23)17(26)21(9,30)18(27)14(15(7)24)19(22)28/h3-5,7,9-10,23,25,27,29-30H,6H2,1-2H3,(H2,22,28)/t7-,9-,10-,20+,21-/m0/s1.
What are the key properties of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 0.33, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 59512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).