(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H32N2O7 — CID 91254025

IUPAC(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)CC#Cc1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32N2O7/c1-27(2,3)17-11-13(7-6-8-30(4)5)16-10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,37)24(34)19(14)23(33)20(16)22(17)32/h11,14-15,19,21,32,37H,8-10,12H2,1-5H3,(H2,29,36)/t14-,15+,19?,21?,28+/m1/s1
InChIKeyXEYKOYPHCXCNFE-NCDHJGFMSA-N
MW508.57 g/mol
LogP0.54
Rot. Bonds2

About (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91254025) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91254025
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)CC#Cc1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H32N2O7/c1-27(2,3)17-11-13(7-6-8-30(4)5)16-10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,37)24(34)19(14)23(33)20(16)22(17)32/h11,14-15,19,21,32,37H,8-10,12H2,1-5H3,(H2,29,36)/t14-,15+,19?,21?,28+/m1/s1
InChIKeyXEYKOYPHCXCNFE-NCDHJGFMSA-N
XLogP0.54
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677
(4aS,5aR,12aS)-7-(dimethylamino)-9-(3,3-dimethylbut-1-ynyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414953
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91605829
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methylsulfinylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91183645
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91042140
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-trimethylsilylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91089753
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-9-N-tert-butyl-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
CID 91081119
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(propylaminomethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90922640
methyl 3-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 90974003
(4aS,5aR,12aS)-9-[2-(cyclohexen-1-yl)ethynyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91558936

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91254025) is (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)CC#Cc1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XEYKOYPHCXCNFE-NCDHJGFMSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-27(2,3)17-11-13(7-6-8-30(4)5)16-10-14-9-15-12-18(31)21(26(29)36)25(35)28(15,37)24(34)19(14)23(33)20(16)22(17)32/h11,14-15,19,21,32,37H,8-10,12H2,1-5H3,(H2,29,36)/t14-,15+,19?,21?,28+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-tert-butyl-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91254025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).