(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide

C29H44N2O7 — CID 123907416

IUPAC(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
SMILESCCC1CCCC(C2CC(N(C)C)C3C[C@H]4C[C@H]5CC(O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C4C(=O)C3C2O)C1
InChIInChI=1S/C29H44N2O7/c1-4-13-6-5-7-14(8-13)17-12-19(31(2)3)18-10-15-9-16-11-20(32)23(28(30)37)27(36)29(16,38)26(35)21(15)25(34)22(18)24(17)33/h13-24,32-33,38H,4-12H2,1-3H3,(H2,30,37)/t13?,14?,15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,29+/m1/s1
InChIKeyHVYLJDNWMWVMMG-DPMLMYSQSA-N
MW532.68 g/mol
LogP0.71
Rot. Bonds4

About (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide

(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide (PubChem CID 123907416) has the molecular formula C29H44N2O7 and a molecular weight of 532.68 g/mol. Its IUPAC name is (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
PubChem CID123907416
Molecular FormulaC29H44N2O7
Molecular Weight532.68 g/mol
Exact Mass532.31
IUPAC Name(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
SMILESCCC1CCCC(C2CC(N(C)C)C3C[C@H]4C[C@H]5CC(O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C4C(=O)C3C2O)C1
InChIInChI=1S/C29H44N2O7/c1-4-13-6-5-7-14(8-13)17-12-19(31(2)3)18-10-15-9-16-11-20(32)23(28(30)37)27(36)29(16,38)26(35)21(15)25(34)22(18)24(17)33/h13-24,32-33,38H,4-12H2,1-3H3,(H2,30,37)/t13?,14?,15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,29+/m1/s1
InChIKeyHVYLJDNWMWVMMG-DPMLMYSQSA-N
XLogP0.71
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide with MolForge

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Related Compounds

2-(3-ethylcyclohexyl)cyclohexane-1-carboxylic acid
CID 81008287
(4aS,5aS,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12,12a-pentahydroxy-9-(2-hydroxypentyl)-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11,11a,12-hexadecahydrotetracen-1-one
CID 118015323
4-ethyl-2-(3-ethylcyclohexyl)cyclohexan-1-amine
CID 81014827
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91018470
(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90740022
1-(3-ethylcyclohexyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429223
N-[[2-(3-ethylcyclohexyl)cyclopentyl]methyl]cyclopropanamine
CID 81034069
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90942731
2-(3-ethylcyclohexyl)-4-methylcyclohexan-1-amine
CID 81014609
3-(3-ethylcyclohexyl)cycloheptan-1-one
CID 64505271
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91035224

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide (CID 123907416) is (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide is CCC1CCCC(C2CC(N(C)C)C3C[C@H]4C[C@H]5CC(O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C4C(=O)C3C2O)C1.
What is the InChIKey of (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide?
The InChIKey is HVYLJDNWMWVMMG-DPMLMYSQSA-N. The full InChI is InChI=1S/C29H44N2O7/c1-4-13-6-5-7-14(8-13)17-12-19(31(2)3)18-10-15-9-16-11-20(32)23(28(30)37)27(36)29(16,38)26(35)21(15)25(34)22(18)24(17)33/h13-24,32-33,38H,4-12H2,1-3H3,(H2,30,37)/t13?,14?,15-,16+,17?,18?,19?,20?,21?,22?,23?,24?,29+/m1/s1.
What are the key properties of (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide?
(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide has a molecular weight of 532.68 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide is sourced from PubChem (CID 123907416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).