(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C65H66F3IN4O14 — CID 159146469

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.C.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H31F3N2O7.C28H27IN2O7.2CH4/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17;1-31(2)22-16-11-14-10-15-17(29)8-9-18(32)20(15)23(33)19(14)25(34)28(16,37)26(35)21(27(30)36)24(22)38-12-13-6-4-3-5-7-13;;/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45);3-9,14,16,22,32-33,37H,10-12H2,1-2H3,(H2,30,36);2*1H4/t19-,23-,28-,34-;14-,16-,22-,28-;;/m00../s1
InChIKeyVKDDNCXHTCZIGI-HGEBUFKFSA-N
MW1311.15 g/mol
LogP7.81
Rot. Bonds11

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 159146469) has the molecular formula C65H66F3IN4O14 and a molecular weight of 1311.15 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
PubChem CID159146469
Molecular FormulaC65H66F3IN4O14
Molecular Weight1311.15 g/mol
Exact Mass1310.36
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
SMILESC.C.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H31F3N2O7.C28H27IN2O7.2CH4/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17;1-31(2)22-16-11-14-10-15-17(29)8-9-18(32)20(15)23(33)19(14)25(34)28(16,37)26(35)21(27(30)36)24(22)38-12-13-6-4-3-5-7-13;;/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45);3-9,14,16,22,32-33,37H,10-12H2,1-2H3,(H2,30,36);2*1H4/t19-,23-,28-,34-;14-,16-,22-,28-;;/m00../s1
InChIKeyVKDDNCXHTCZIGI-HGEBUFKFSA-N
XLogP7.81
TPSA300.78 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001311.15
LogP ≤ 57.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane with MolForge

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Related Compounds

(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170212
(4R,4aR,5aR,12aS)-4-(dimethylamino)-11,12a-dihydroxy-1,12-dioxo-3,10-bis(phenylmethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476298
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl 2-[[(1S,4aS,11aR,12aS)-3-carbamoyl-1-(dimethylamino)-4a,6,7-trihydroxy-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 159199730
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632660
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[3-[methoxy(methyl)amino]-2-oxopropyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504923
(4S,4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 161407638
(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476449
4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692012
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 159146469) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.C.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
The InChIKey is VKDDNCXHTCZIGI-HGEBUFKFSA-N. The full InChI is InChI=1S/C35H31F3N2O7.C28H27IN2O7.2CH4/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17;1-31(2)22-16-11-14-10-15-17(29)8-9-18(32)20(15)23(33)19(14)25(34)28(16,37)26(35)21(27(30)36)24(22)38-12-13-6-4-3-5-7-13;;/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45);3-9,14,16,22,32-33,37H,10-12H2,1-2H3,(H2,30,36);2*1H4/t19-,23-,28-,34-;14-,16-,22-,28-;;/m00../s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 1311.15 g/mol, XLogP of 7.81, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 159146469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).