(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H39F3N4O10 — CID 90005269

IUPAC(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCN1CC(=O)N(c2cc(OC(F)(F)F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(CCC)CCC)[C@@H]4C[C@@H]2C3)C1=O
InChIInChI=1S/C33H39F3N4O10/c1-4-7-10-39-14-20(41)40(31(39)48)18-13-19(50-33(34,35)36)16-11-15-12-17-24(38(8-5-2)9-6-3)27(44)23(30(37)47)29(46)32(17,49)28(45)21(15)26(43)22(16)25(18)42/h13,15,17,24,42-43,46,49H,4-12,14H2,1-3H3,(H2,37,47)/t15-,17-,24-,32-/m0/s1
InChIKeyCDLDWDPZARXKFQ-XXQOIGHISA-N
MW708.69 g/mol
LogP2.99
Rot. Bonds11

About (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90005269) has the molecular formula C33H39F3N4O10 and a molecular weight of 708.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID90005269
Molecular FormulaC33H39F3N4O10
Molecular Weight708.69 g/mol
Exact Mass708.26
IUPAC Name(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCN1CC(=O)N(c2cc(OC(F)(F)F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(CCC)CCC)[C@@H]4C[C@@H]2C3)C1=O
InChIInChI=1S/C33H39F3N4O10/c1-4-7-10-39-14-20(41)40(31(39)48)18-13-19(50-33(34,35)36)16-11-15-12-17-24(38(8-5-2)9-6-3)27(44)23(30(37)47)29(46)32(17,49)28(45)21(15)26(43)22(16)25(18)42/h13,15,17,24,42-43,46,49H,4-12,14H2,1-3H3,(H2,37,47)/t15-,17-,24-,32-/m0/s1
InChIKeyCDLDWDPZARXKFQ-XXQOIGHISA-N
XLogP2.99
TPSA211.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146374268
(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54732654
(6aR,10S,10aS,11aR)-1-(dimethylamino)-10-(dipropylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 121287975
(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 121288141
(4S,4aS,5aR,12aR)-8-[[butyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817402
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
(4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67783201
(1R,15R,19S,20S)-7-tert-butyl-19-[ethyl(methyl)amino]-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 73386731
(4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67782951
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 67782679
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 90005269) is (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCN1CC(=O)N(c2cc(OC(F)(F)F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(CCC)CCC)[C@@H]4C[C@@H]2C3)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CDLDWDPZARXKFQ-XXQOIGHISA-N. The full InChI is InChI=1S/C33H39F3N4O10/c1-4-7-10-39-14-20(41)40(31(39)48)18-13-19(50-33(34,35)36)16-11-15-12-17-24(38(8-5-2)9-6-3)27(44)23(30(37)47)29(46)32(17,49)28(45)21(15)26(43)22(16)25(18)42/h13,15,17,24,42-43,46,49H,4-12,14H2,1-3H3,(H2,37,47)/t15-,17-,24-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 708.69 g/mol, XLogP of 2.99, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-4-(dipropylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90005269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).