(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide

C20H17NO9 — CID 54692192

IUPAC(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
SMILESCOc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O
InChIInChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t19-,20+/m1/s1
InChIKeyHWLAJZAXDIBLQS-UXHICEINSA-N
MW415.35 g/mol
LogP-0.27
Rot. Bonds2

About (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide

(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide (PubChem CID 54692192) has the molecular formula C20H17NO9 and a molecular weight of 415.35 g/mol. Its IUPAC name is (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
PubChem CID54692192
Molecular FormulaC20H17NO9
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
SMILESCOc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O
InChIInChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t19-,20+/m1/s1
InChIKeyHWLAJZAXDIBLQS-UXHICEINSA-N
XLogP-0.27
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The IUPAC name of (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide (CID 54692192) is (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide is COc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O.
What is the InChIKey of (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The InChIKey is HWLAJZAXDIBLQS-UXHICEINSA-N. The full InChI is InChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t19-,20+/m1/s1.
What are the key properties of (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
(4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide has a molecular weight of 415.35 g/mol, XLogP of -0.27, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aR)-1,4a,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide is sourced from PubChem (CID 54692192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).