(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H36F3N3O8 — CID 123422692

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CCOC1
InChIInChI=1S/C30H36F3N3O8/c1-4-36(10-13-5-6-44-12-13)11-15-9-18(37)20-16(22(15)30(31,32)33)7-14-8-17-23(35(2)3)25(39)21(28(34)42)27(41)29(17,43)26(40)19(14)24(20)38/h9,13-14,17,19,21,23,37,43H,4-8,10-12H2,1-3H3,(H2,34,42)/t13?,14-,17-,19?,21?,23-,29-/m0/s1
InChIKeyMIHSKVXOLUWDSA-WCDORHBVSA-N
MW623.62 g/mol
LogP0.74
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123422692) has the molecular formula C30H36F3N3O8 and a molecular weight of 623.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123422692
Molecular FormulaC30H36F3N3O8
Molecular Weight623.62 g/mol
Exact Mass623.25
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CCOC1
InChIInChI=1S/C30H36F3N3O8/c1-4-36(10-13-5-6-44-12-13)11-15-9-18(37)20-16(22(15)30(31,32)33)7-14-8-17-23(35(2)3)25(39)21(28(34)42)27(41)29(17,43)26(40)19(14)24(20)38/h9,13-14,17,19,21,23,37,43H,4-8,10-12H2,1-3H3,(H2,34,42)/t13?,14-,17-,19?,21?,23-,29-/m0/s1
InChIKeyMIHSKVXOLUWDSA-WCDORHBVSA-N
XLogP0.74
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.62
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-8-[[cyclobutyl(ethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123521109
(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123994099
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281743
(4S,4aS,5aR,12aS)-8-(diethylaminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123331104
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[methyl-[(3R)-oxolan-3-yl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123777578
(4S,4aS,5aR,12aS)-8-(butylaminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123589325
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123148657
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123512512
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123688199
(4S,4aS,5aR,12aS)-8-[(benzylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123436025
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123841837
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123754225

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123422692) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CCOC1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MIHSKVXOLUWDSA-WCDORHBVSA-N. The full InChI is InChI=1S/C30H36F3N3O8/c1-4-36(10-13-5-6-44-12-13)11-15-9-18(37)20-16(22(15)30(31,32)33)7-14-8-17-23(35(2)3)25(39)21(28(34)42)27(41)29(17,43)26(40)19(14)24(20)38/h9,13-14,17,19,21,23,37,43H,4-8,10-12H2,1-3H3,(H2,34,42)/t13?,14-,17-,19?,21?,23-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 623.62 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123422692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).