(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H32N2O9 — CID 91564350

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1cccc(C/C=C\c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1O
InChIInChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,21,23-24,34-35,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16-,18-,21?,23?,24-,31-/m0/s1
InChIKeyFNGWCKHCSQAUOO-SAGZZFIKSA-N
MW576.60 g/mol
LogP0.84
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91564350) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91564350
Molecular FormulaC31H32N2O9
Molecular Weight576.60 g/mol
Exact Mass576.21
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1cccc(C/C=C\c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1O
InChIInChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,21,23-24,34-35,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16-,18-,21?,23?,24-,31-/m0/s1
InChIKeyFNGWCKHCSQAUOO-SAGZZFIKSA-N
XLogP0.84
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91076264
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91036071
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91570697
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91185402
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90735050
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574691
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid
CID 91511361
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91564350) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1cccc(C/C=C\c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FNGWCKHCSQAUOO-SAGZZFIKSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,21,23-24,34-35,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16-,18-,21?,23?,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91564350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).