(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32N2O10 — CID 123740447

IUPAC(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCOC(O)/C=C/c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C27H32N2O10/c1-5-39-13(30)9-7-11-6-8-12-10(2)14-16(21(32)15(12)20(11)31)24(35)27(38)18(22(14)33)19(29(3)4)23(34)17(25(27)36)26(28)37/h6-10,13-14,16-19,22,30-31,33,38H,5H2,1-4H3,(H2,28,37)/b9-7+/t10-,13?,14+,16?,17?,18+,19-,22-,27-/m0/s1
InChIKeyKYYGDACDSOYCEP-QBSFAPERSA-N
MW544.56 g/mol
LogP-1.23
Rot. Bonds6

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123740447) has the molecular formula C27H32N2O10 and a molecular weight of 544.56 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123740447
Molecular FormulaC27H32N2O10
Molecular Weight544.56 g/mol
Exact Mass544.21
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCOC(O)/C=C/c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C
InChIInChI=1S/C27H32N2O10/c1-5-39-13(30)9-7-11-6-8-12-10(2)14-16(21(32)15(12)20(11)31)24(35)27(38)18(22(14)33)19(29(3)4)23(34)17(25(27)36)26(28)37/h6-10,13-14,16-19,22,30-31,33,38H,5H2,1-4H3,(H2,28,37)/b9-7+/t10-,13?,14+,16?,17?,18+,19-,22-,27-/m0/s1
InChIKeyKYYGDACDSOYCEP-QBSFAPERSA-N
XLogP-1.23
TPSA204.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123433596
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603537
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(4S,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365
(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422328
prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123703746
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(4-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123199626
diethyl 2-[[(5S,5aS,6R,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]diazenyl]-2-methylpropanedioate
CID 137153289

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123740447) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCOC(O)/C=C/c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KYYGDACDSOYCEP-QBSFAPERSA-N. The full InChI is InChI=1S/C27H32N2O10/c1-5-39-13(30)9-7-11-6-8-12-10(2)14-16(21(32)15(12)20(11)31)24(35)27(38)18(22(14)33)19(29(3)4)23(34)17(25(27)36)26(28)37/h6-10,13-14,16-19,22,30-31,33,38H,5H2,1-4H3,(H2,28,37)/b9-7+/t10-,13?,14+,16?,17?,18+,19-,22-,27-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 544.56 g/mol, XLogP of -1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123740447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).