N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide

C36H41NO7 — CID 91549159

IUPACN-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide
SMILESCCC(=O)NCc1cc(-c2ccccc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(C)=O)C(C)=C(C(C)C)[C@]3(C)C[C@]1(C)C2
InChIInChI=1S/C36H41NO7/c1-8-25(39)37-16-22-14-23(21-12-10-9-11-13-21)24-15-34(6)17-35(7)28(18(2)3)19(4)26(20(5)38)32(42)36(35,44)33(43)29(34)31(41)27(24)30(22)40/h9-14,18,26,29,40,44H,8,15-17H2,1-7H3,(H,37,39)/t26?,29?,34-,35-,36+/m0/s1
InChIKeyYMJYASTYTGEHHP-AJMXZJAFSA-N
MW599.72 g/mol
LogP4.92
Rot. Bonds6

About N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide

N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide (PubChem CID 91549159) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide
PubChem CID91549159
Molecular FormulaC36H41NO7
Molecular Weight599.72 g/mol
Exact Mass599.29
IUPAC NameN-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide
SMILESCCC(=O)NCc1cc(-c2ccccc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(C)=O)C(C)=C(C(C)C)[C@]3(C)C[C@]1(C)C2
InChIInChI=1S/C36H41NO7/c1-8-25(39)37-16-22-14-23(21-12-10-9-11-13-21)24-15-34(6)17-35(7)28(18(2)3)19(4)26(20(5)38)32(42)36(35,44)33(43)29(34)31(41)27(24)30(22)40/h9-14,18,26,29,40,44H,8,15-17H2,1-7H3,(H,37,39)/t26?,29?,34-,35-,36+/m0/s1
InChIKeyYMJYASTYTGEHHP-AJMXZJAFSA-N
XLogP4.92
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 149892
1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
CID 57380654
N-benzyl-2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)acetamide
CID 122195435
N-[[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-methylbenzamide
CID 145987985
N-[[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 145990072
N-(2-(Diethylamino)ethyl)-9,10-dihydro-1-hydroxy-9,10-dioxo-2-anthracenecarboxamide monohydrochloride
CID 149886
2-Anthracenecarboxamide, N-(3-(dimethylamino)propyl)-9,10-dihydro-1-hydroxy-9,10-dioxo-, monohydrochloride
CID 149888
2-Anthracenecarboxamide, N-(3-(diethylamino)propyl)-9,10-dihydro-1-hydroxy-9,10-dioxo-, monohydrochloride
CID 149890
N-[[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-hydroxybenzamide
CID 145983922
C21H22N2O4.ClH
CID 149887
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10031909

Frequently Asked Questions

What is the IUPAC name of N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide?
The IUPAC name of N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide (CID 91549159) is N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide.
What is the SMILES notation for N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide?
The canonical SMILES for N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide is CCC(=O)NCc1cc(-c2ccccc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(C)=O)C(C)=C(C(C)C)[C@]3(C)C[C@]1(C)C2.
What is the InChIKey of N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide?
The InChIKey is YMJYASTYTGEHHP-AJMXZJAFSA-N. The full InChI is InChI=1S/C36H41NO7/c1-8-25(39)37-16-22-14-23(21-12-10-9-11-13-21)24-15-34(6)17-35(7)28(18(2)3)19(4)26(20(5)38)32(42)36(35,44)33(43)29(34)31(41)27(24)30(22)40/h9-14,18,26,29,40,44H,8,15-17H2,1-7H3,(H,37,39)/t26?,29?,34-,35-,36+/m0/s1.
What are the key properties of N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide?
N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide has a molecular weight of 599.72 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aS,6aS,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-phenyl-7-propan-2-yl-5,6,9,11a-tetrahydrotetracen-2-yl]methyl]propanamide is sourced from PubChem (CID 91549159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).