(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

C35H34N2O7 — CID 137476298

IUPAC(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
SMILESCN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4OCc4ccccc4)C[C@H]3C[C@H]12
InChIInChI=1S/C35H34N2O7/c1-37(2)29-24-17-23-16-22-14-9-15-25(43-18-20-10-5-3-6-11-20)26(22)30(38)27(23)32(39)35(24,42)33(40)28(34(36)41)31(29)44-19-21-12-7-4-8-13-21/h3-15,23-24,29,38,42H,16-19H2,1-2H3,(H2,36,41)/t23-,24+,29+,35-/m0/s1
InChIKeyJZQFJEOCFZQYNJ-UEZAFXILSA-N
MW594.66 g/mol
LogP3.50
Rot. Bonds8

About (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

(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 (PubChem CID 137476298) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137476298
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Name(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
SMILESCN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4OCc4ccccc4)C[C@H]3C[C@H]12
InChIInChI=1S/C35H34N2O7/c1-37(2)29-24-17-23-16-22-14-9-15-25(43-18-20-10-5-3-6-11-20)26(22)30(38)27(23)32(39)35(24,42)33(40)28(34(36)41)31(29)44-19-21-12-7-4-8-13-21/h3-15,23-24,29,38,42H,16-19H2,1-2H3,(H2,36,41)/t23-,24+,29+,35-/m0/s1
InChIKeyJZQFJEOCFZQYNJ-UEZAFXILSA-N
XLogP3.50
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54699328
(4S,4aS,5aR,12aS)-4-(dimethylamino)-12a-hydroxy-1,11,12-trioxo-3,10-bis(prop-2-enoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91080296
(4S,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-10-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54699330
[7-(dimethylamino)-10,10a,12-trihydroxy-9-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] benzenesulfonate
CID 118504958
(4S,12aR)-9-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54727778
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722301
(4R,4aS,5aR,12aR)-4-[cyclobutyl(methyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229570
(4R,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57347509

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4OCc4ccccc4)C[C@H]3C[C@H]12.
What is the InChIKey of (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?
The InChIKey is JZQFJEOCFZQYNJ-UEZAFXILSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-37(2)29-24-17-23-16-22-14-9-15-25(43-18-20-10-5-3-6-11-20)26(22)30(38)27(23)32(39)35(24,42)33(40)28(34(36)41)31(29)44-19-21-12-7-4-8-13-21/h3-15,23-24,29,38,42H,16-19H2,1-2H3,(H2,36,41)/t23-,24+,29+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.66 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137476298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).