(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate

C30H32NO10- — CID 91820394

IUPAC(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate
SMILESCOc1cc(O)c2c(O)c3c(c(C/C=C(\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C3=O
InChIInChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32,34-36,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1
InChIKeyAGMPGRYRWNVPEQ-BJTDMJNKSA-M
MW566.58 g/mol
LogP1.26
Rot. Bonds7

About (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate

(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate (PubChem CID 91820394) has the molecular formula C30H32NO10- and a molecular weight of 566.58 g/mol. Its IUPAC name is (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate.

Molecular Properties

Compound Name(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate
PubChem CID91820394
Molecular FormulaC30H32NO10-
Molecular Weight566.58 g/mol
Exact Mass566.20
IUPAC Name(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate
SMILESCOc1cc(O)c2c(O)c3c(c(C/C=C(\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C3=O
InChIInChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32,34-36,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1
InChIKeyAGMPGRYRWNVPEQ-BJTDMJNKSA-M
XLogP1.26
TPSA210.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate?
The IUPAC name of (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate (CID 91820394) is (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate.
What is the SMILES notation for (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate?
The canonical SMILES for (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate is COc1cc(O)c2c(O)c3c(c(C/C=C(\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C3=O.
What is the InChIKey of (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate?
The InChIKey is AGMPGRYRWNVPEQ-BJTDMJNKSA-M. The full InChI is InChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32,34-36,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1.
What are the key properties of (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate?
(4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate has a molecular weight of 566.58 g/mol, XLogP of 1.26, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,12aS)-2-carbamoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4a,5,10,11,12a-pentahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate is sourced from PubChem (CID 91820394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).