[(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

C35H46N2O9 — CID 90697549

IUPAC[(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
SMILESCCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(=O)NCC3CCCC3)C(=O)[C@H](N(C)C)[C@@H]12
InChIInChI=1S/C35H46N2O9/c1-8-20(38)46-30-21-16(2)18-13-14-19(34(3,4)5)27(39)22(18)28(40)23(21)31(42)35(45)25(30)26(37(6)7)29(41)24(32(35)43)33(44)36-15-17-11-9-10-12-17/h13-14,16-17,21,23-26,30,39,45H,8-12,15H2,1-7H3,(H,36,44)/t16-,21+,23?,24?,25+,26-,30-,35-/m1/s1
InChIKeyBXVMHLWKOTVMGK-LQJFUHLQSA-N
MW638.76 g/mol
LogP2.48
Rot. Bonds6

About [(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

[(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 (PubChem CID 90697549) has the molecular formula C35H46N2O9 and a molecular weight of 638.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90697549
Molecular FormulaC35H46N2O9
Molecular Weight638.76 g/mol
Exact Mass638.32
IUPAC Name[(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
SMILESCCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(=O)NCC3CCCC3)C(=O)[C@H](N(C)C)[C@@H]12
InChIInChI=1S/C35H46N2O9/c1-8-20(38)46-30-21-16(2)18-13-14-19(34(3,4)5)27(39)22(18)28(40)23(21)31(42)35(45)25(30)26(37(6)7)29(41)24(32(35)43)33(44)36-15-17-11-9-10-12-17/h13-14,16-17,21,23-26,30,39,45H,8-12,15H2,1-7H3,(H,36,44)/t16-,21+,23?,24?,25+,26-,30-,35-/m1/s1
InChIKeyBXVMHLWKOTVMGK-LQJFUHLQSA-N
XLogP2.48
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-N-(cyclopentylmethyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxobutyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91522868
[(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
[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
4-O-[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 1-O-methyl butanedioate
CID 91043489
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-formamido-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91595049
(4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90934307
[(4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] butanoate
CID 123961562
9-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123510135
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid
CID 91579241
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@@H]1[C@@H]2C(C(=O)c3c(ccc(C(C)(C)C)c3O)[C@H]2C)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,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?
The InChIKey is BXVMHLWKOTVMGK-LQJFUHLQSA-N. The full InChI is InChI=1S/C35H46N2O9/c1-8-20(38)46-30-21-16(2)18-13-14-19(34(3,4)5)27(39)22(18)28(40)23(21)31(42)35(45)25(30)26(37(6)7)29(41)24(32(35)43)33(44)36-15-17-11-9-10-12-17/h13-14,16-17,21,23-26,30,39,45H,8-12,15H2,1-7H3,(H,36,44)/t16-,21+,23?,24?,25+,26-,30-,35-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.76 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90697549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).