(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

C32H39NO7S — CID 90736205

IUPAC(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
SMILESCCSc1ccccc1-c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C32H39NO7S/c1-6-41-20-10-8-7-9-17(20)16-11-12-19(34)21-18(16)13-30(4)14-31(5)23(15(2)3)26(36)22(29(33)39)27(37)32(31,40)28(38)24(30)25(21)35/h7-12,15,22-24,26,28,34,36,38,40H,6,13-14H2,1-5H3,(H2,33,39)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyLCAYJGMZLAARLE-WKYDJEAJSA-N
MW581.73 g/mol
LogP3.35
Rot. Bonds5

About (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

(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 (PubChem CID 90736205) has the molecular formula C32H39NO7S and a molecular weight of 581.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90736205
Molecular FormulaC32H39NO7S
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Name(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
SMILESCCSc1ccccc1-c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
InChIInChI=1S/C32H39NO7S/c1-6-41-20-10-8-7-9-17(20)16-11-12-19(34)21-18(16)13-30(4)14-31(5)23(15(2)3)26(36)22(29(33)39)27(37)32(31,40)28(38)24(30)25(21)35/h7-12,15,22-24,26,28,34,36,38,40H,6,13-14H2,1-5H3,(H2,33,39)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyLCAYJGMZLAARLE-WKYDJEAJSA-N
XLogP3.35
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(3,3-dimethylbutyl)-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 91444503
(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
2-[(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]furan-3-carbonyl chloride
CID 91311915
(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)-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
CID 91108925
(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-(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-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91292503
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1ccccc1-c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.
What is the InChIKey of (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?
The InChIKey is LCAYJGMZLAARLE-WKYDJEAJSA-N. The full InChI is InChI=1S/C32H39NO7S/c1-6-41-20-10-8-7-9-17(20)16-11-12-19(34)21-18(16)13-30(4)14-31(5)23(15(2)3)26(36)22(29(33)39)27(37)32(31,40)28(38)24(30)25(21)35/h7-12,15,22-24,26,28,34,36,38,40H,6,13-14H2,1-5H3,(H2,33,39)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).