[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate

C36H46N2O9S — CID 90727927

IUPAC[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(O)cccc3[C@H]2CSC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(=O)NCC3CCCC3)C(=O)[C@H](N(C)C)[C@@H]12
InChIInChI=1S/C36H46N2O9S/c1-4-23(40)47-32-25-21(17-48-19-12-7-8-13-19)20-14-9-15-22(39)24(20)30(41)26(25)33(43)36(46)28(32)29(38(2)3)31(42)27(34(36)44)35(45)37-16-18-10-5-6-11-18/h9,14-15,18-19,21,25-29,32,39,46H,4-8,10-13,16-17H2,1-3H3,(H,37,45)/t21-,25+,26?,27?,28+,29-,32-,36-/m1/s1
InChIKeyNKVXPNYUICOILW-VOPALETKSA-N
MW682.84 g/mol
LogP2.84
Rot. Bonds9

About [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate

[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate (PubChem CID 90727927) has the molecular formula C36H46N2O9S and a molecular weight of 682.84 g/mol. Its IUPAC name is [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate.

Molecular Properties

Compound Name[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
PubChem CID90727927
Molecular FormulaC36H46N2O9S
Molecular Weight682.84 g/mol
Exact Mass682.29
IUPAC Name[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(O)cccc3[C@H]2CSC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(=O)NCC3CCCC3)C(=O)[C@H](N(C)C)[C@@H]12
InChIInChI=1S/C36H46N2O9S/c1-4-23(40)47-32-25-21(17-48-19-12-7-8-13-19)20-14-9-15-22(39)24(20)30(41)26(25)33(43)36(46)28(32)29(38(2)3)31(42)27(34(36)44)35(45)37-16-18-10-5-6-11-18/h9,14-15,18-19,21,25-29,32,39,46H,4-8,10-13,16-17H2,1-3H3,(H,37,45)/t21-,25+,26?,27?,28+,29-,32-,36-/m1/s1
InChIKeyNKVXPNYUICOILW-VOPALETKSA-N
XLogP2.84
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,4aS,5R,5aS,6S,12aR)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90697549
[(4aR,5S,5aR,6R,12aS)-2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91297888
6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
[(4aR,5S,5aR,6R,12aS)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90889752
(4S,4aS,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 123306928
(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123584472
[(4S,4aR,5S,5aS,6Z,12aS)-6-benzylidene-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] propanoate
CID 123613307
(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
[(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-iodo-6-methyl-2-(methylcarbamoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 91112937
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54741288
methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
CID 91188952

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?
The IUPAC name of [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate (CID 90727927) is [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate.
What is the SMILES notation for [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?
The canonical SMILES for [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate is CCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(O)cccc3[C@H]2CSC2CCCC2)C(=O)[C@@]2(O)C(=O)C(C(=O)NCC3CCCC3)C(=O)[C@H](N(C)C)[C@@H]12.
What is the InChIKey of [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?
The InChIKey is NKVXPNYUICOILW-VOPALETKSA-N. The full InChI is InChI=1S/C36H46N2O9S/c1-4-23(40)47-32-25-21(17-48-19-12-7-8-13-19)20-14-9-15-22(39)24(20)30(41)26(25)33(43)36(46)28(32)29(38(2)3)31(42)27(34(36)44)35(45)37-16-18-10-5-6-11-18/h9,14-15,18-19,21,25-29,32,39,46H,4-8,10-13,16-17H2,1-3H3,(H,37,45)/t21-,25+,26?,27?,28+,29-,32-,36-/m1/s1.
What are the key properties of [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?
[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate has a molecular weight of 682.84 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate is sourced from PubChem (CID 90727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).