(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

C27H45NO8 — CID 118015323

IUPAC(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
SMILESCCCC(O)CC1CC(N(C)C)C2C[C@H]3C[C@H]4CC(O)C(C(C)=O)C(=O)[C@@]4(O)C(O)C3C(O)C2C1O
InChIInChI=1S/C27H45NO8/c1-5-6-16(30)8-14-10-18(28(3)4)17-9-13-7-15-11-19(31)20(12(2)29)25(34)27(15,36)26(35)21(13)24(33)22(17)23(14)32/h13-24,26,30-33,35-36H,5-11H2,1-4H3/t13-,14?,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?,27-/m1/s1
InChIKeyGXKFKXCLDSGLEO-LSSIJYQLSA-N
MW511.66 g/mol
LogP-0.27
Rot. Bonds6

About (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

(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 (PubChem CID 118015323) has the molecular formula C27H45NO8 and a molecular weight of 511.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118015323
Molecular FormulaC27H45NO8
Molecular Weight511.66 g/mol
Exact Mass511.31
IUPAC Name(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
SMILESCCCC(O)CC1CC(N(C)C)C2C[C@H]3C[C@H]4CC(O)C(C(C)=O)C(=O)[C@@]4(O)C(O)C3C(O)C2C1O
InChIInChI=1S/C27H45NO8/c1-5-6-16(30)8-14-10-18(28(3)4)17-9-13-7-15-11-19(31)20(12(2)29)25(34)27(15,36)26(35)21(13)24(33)22(17)23(14)32/h13-24,26,30-33,35-36H,5-11H2,1-4H3/t13-,14?,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?,27-/m1/s1
InChIKeyGXKFKXCLDSGLEO-LSSIJYQLSA-N
XLogP-0.27
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(O)CC1CC(N(C)C)C2C[C@H]3C[C@H]4CC(O)C(C(C)=O)C(=O)[C@@]4(O)C(O)C3C(O)C2C1O.
What is the InChIKey of (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?
The InChIKey is GXKFKXCLDSGLEO-LSSIJYQLSA-N. The full InChI is InChI=1S/C27H45NO8/c1-5-6-16(30)8-14-10-18(28(3)4)17-9-13-7-15-11-19(31)20(12(2)29)25(34)27(15,36)26(35)21(13)24(33)22(17)23(14)32/h13-24,26,30-33,35-36H,5-11H2,1-4H3/t13-,14?,15+,16?,17?,18?,19?,20?,21?,22?,23?,24?,26?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.66 g/mol, XLogP of -0.27, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118015323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).