(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H30N2O9S — CID 54705042

IUPAC(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CS(=O)Cc4ccccc4)C3C(O)C12
InChIInChI=1S/C29H30N2O9S/c1-31(2)22-21-24(34)18-15(12-41(40)11-13-7-4-3-5-8-13)14-9-6-10-16(32)17(14)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-10,15,18,21-22,24,32-34,37,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18?,21?,22-,24?,29-,41?/m0/s1
InChIKeyGCIJODSHNHYEEA-RZKRDMGRSA-N
MW582.63 g/mol
LogP0.42
Rot. Bonds6

About (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54705042) has the molecular formula C29H30N2O9S and a molecular weight of 582.63 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54705042
Molecular FormulaC29H30N2O9S
Molecular Weight582.63 g/mol
Exact Mass582.17
IUPAC Name(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CS(=O)Cc4ccccc4)C3C(O)C12
InChIInChI=1S/C29H30N2O9S/c1-31(2)22-21-24(34)18-15(12-41(40)11-13-7-4-3-5-8-13)14-9-6-10-16(32)17(14)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-10,15,18,21-22,24,32-34,37,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18?,21?,22-,24?,29-,41?/m0/s1
InChIKeyGCIJODSHNHYEEA-RZKRDMGRSA-N
XLogP0.42
TPSA198.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

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CID 54704426
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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54705042) is (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CS(=O)Cc4ccccc4)C3C(O)C12.
What is the InChIKey of (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GCIJODSHNHYEEA-RZKRDMGRSA-N. The full InChI is InChI=1S/C29H30N2O9S/c1-31(2)22-21-24(34)18-15(12-41(40)11-13-7-4-3-5-8-13)14-9-6-10-16(32)17(14)23(33)19(18)26(36)29(21,39)27(37)20(25(22)35)28(30)38/h3-10,15,18,21-22,24,32-34,37,39H,11-12H2,1-2H3,(H2,30,38)/t15-,18?,21?,22-,24?,29-,41?/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 0.42, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).