(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H39N3O8 — CID 67817359

IUPAC(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1c(CN(C)[C@@H]2CC3CCC2C3)cc(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)C1=C2O
InChIInChI=1S/C31H39N3O8/c1-33(2)24-18-10-15-9-17-22(25(36)21(15)28(38)31(18,41)29(39)23(26(24)37)30(32)40)20(35)11-16(27(17)42-4)12-34(3)19-8-13-5-6-14(19)7-13/h11,13-15,18-19,24,35-36,39,41H,5-10,12H2,1-4H3,(H2,32,40)/t13?,14?,15-,18-,19+,24-,31-/m0/s1
InChIKeyOHAHGNJVXOUUSC-NMGPSKJJSA-N
MW581.67 g/mol
LogP1.59
Rot. Bonds6

About (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817359) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67817359
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Name(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1c(CN(C)[C@@H]2CC3CCC2C3)cc(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)C1=C2O
InChIInChI=1S/C31H39N3O8/c1-33(2)24-18-10-15-9-17-22(25(36)21(15)28(38)31(18,41)29(39)23(26(24)37)30(32)40)20(35)11-16(27(17)42-4)12-34(3)19-8-13-5-6-14(19)7-13/h11,13-15,18-19,24,35-36,39,41H,5-10,12H2,1-4H3,(H2,32,40)/t13?,14?,15-,18-,19+,24-,31-/m0/s1
InChIKeyOHAHGNJVXOUUSC-NMGPSKJJSA-N
XLogP1.59
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-8-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815508
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817337
(4S,4aS,5aR,12aR)-8-[[butan-2-yl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818698
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-8-[[[(2R)-3-methylbutan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67819123
(4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818854
(4S,4aS,5aR,12aR)-8-[[[(1R)-1-cyclopropylethyl]amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817242
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815606
(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538
(4S,4aS,5aR,12aR)-7-(cyclopropylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 157157867
(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 70832030
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817359) is (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1c(CN(C)[C@@H]2CC3CCC2C3)cc(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)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OHAHGNJVXOUUSC-NMGPSKJJSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-33(2)24-18-10-15-9-17-22(25(36)21(15)28(38)31(18,41)29(39)23(26(24)37)30(32)40)20(35)11-16(27(17)42-4)12-34(3)19-8-13-5-6-14(19)7-13/h11,13-15,18-19,24,35-36,39,41H,5-10,12H2,1-4H3,(H2,32,40)/t13?,14?,15-,18-,19+,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 1.59, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-[[[(2R)-2-bicyclo[2.2.1]heptanyl]-methylamino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).