(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C36H45N3O9 — CID 90690678

IUPAC(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(CC3CCC(CCO)CC3)o2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C36H45N3O9/c1-38(2)24-16-22(25-10-9-20(48-25)13-18-7-5-17(6-8-18)11-12-40)30(41)27-21(24)14-19-15-23-29(39(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h9-10,16-19,23,26,28-29,40-41,47H,5-8,11-15H2,1-4H3,(H2,37,46)/t17?,18?,19-,23-,26?,28?,29-,36-/m1/s1
InChIKeyDWFZDZCBYIYHFZ-BRAINQDGSA-N
MW663.77 g/mol
LogP1.92
Rot. Bonds8

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90690678) has the molecular formula C36H45N3O9 and a molecular weight of 663.77 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90690678
Molecular FormulaC36H45N3O9
Molecular Weight663.77 g/mol
Exact Mass663.32
IUPAC Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(CC3CCC(CCO)CC3)o2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C36H45N3O9/c1-38(2)24-16-22(25-10-9-20(48-25)13-18-7-5-17(6-8-18)11-12-40)30(41)27-21(24)14-19-15-23-29(39(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h9-10,16-19,23,26,28-29,40-41,47H,5-8,11-15H2,1-4H3,(H2,37,46)/t17?,18?,19-,23-,26?,28?,29-,36-/m1/s1
InChIKeyDWFZDZCBYIYHFZ-BRAINQDGSA-N
XLogP1.92
TPSA191.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91566762
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91444917
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123310288
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91271239
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123713255
(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91133781
(4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123297906
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90705340

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90690678) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(CC3CCC(CCO)CC3)o2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is DWFZDZCBYIYHFZ-BRAINQDGSA-N. The full InChI is InChI=1S/C36H45N3O9/c1-38(2)24-16-22(25-10-9-20(48-25)13-18-7-5-17(6-8-18)11-12-40)30(41)27-21(24)14-19-15-23-29(39(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h9-10,16-19,23,26,28-29,40-41,47H,5-8,11-15H2,1-4H3,(H2,37,46)/t17?,18?,19-,23-,26?,28?,29-,36-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 663.77 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90690678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).