(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C32H39N3O8 — CID 91304867

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1
InChIInChI=1S/C32H39N3O8/c1-14(2)22-25(38)21(28(33)41)26(39)32(43)27(40)23-24(37)20-17(12-30(23,4)13-31(22,32)5)18(10-11-19(20)36)35-29(42)34-16-8-6-15(3)7-9-16/h6-11,14,21-23,25,27,36,38,40,43H,12-13H2,1-5H3,(H2,33,41)(H2,34,35,42)/t21-,22+,23-,25?,27?,30-,31-,32+/m1/s1
InChIKeySACCFPCEMVTXAZ-SGKIFURJSA-N
MW593.68 g/mol
LogP2.53
Rot. Bonds4

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91304867) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91304867
Molecular FormulaC32H39N3O8
Molecular Weight593.68 g/mol
Exact Mass593.27
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1
InChIInChI=1S/C32H39N3O8/c1-14(2)22-25(38)21(28(33)41)26(39)32(43)27(40)23-24(37)20-17(12-30(23,4)13-31(22,32)5)18(10-11-19(20)36)35-29(42)34-16-8-6-15(3)7-9-16/h6-11,14,21-23,25,27,36,38,40,43H,12-13H2,1-5H3,(H2,33,41)(H2,34,35,42)/t21-,22+,23-,25?,27?,30-,31-,32+/m1/s1
InChIKeySACCFPCEMVTXAZ-SGKIFURJSA-N
XLogP2.53
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 52.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91332662
(2R,4R,4aR,5aR,11aS,12aR)-7-[4-(tert-butylcarbamoylamino)phenyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91299969
(2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91539983
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91545408
2-methylpropyl N-[[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]methyl]carbamate
CID 91184415
(2R,4R,4aR,5aR,11aS,12aR)-7-(2-ethylsulfanylphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90736205
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163795051
(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90984542
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91358852
(2R,4R,4aR,5aR,11aS,12aR)-9-amino-7-ethyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90821730
(4-methylphenyl) N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
CID 91252450
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91304867) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is Cc1ccc(NC(=O)Nc2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is SACCFPCEMVTXAZ-SGKIFURJSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-14(2)22-25(38)21(28(33)41)26(39)32(43)27(40)23-24(37)20-17(12-30(23,4)13-31(22,32)5)18(10-11-19(20)36)35-29(42)34-16-8-6-15(3)7-9-16/h6-11,14,21-23,25,27,36,38,40,43H,12-13H2,1-5H3,(H2,33,41)(H2,34,35,42)/t21-,22+,23-,25?,27?,30-,31-,32+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 2.53, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91304867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).