(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C35H42N6O11 — CID 54749459

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CN(CC(C)(C)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)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)C1=C2O
InChIInChI=1S/C35H42N6O11/c1-34(2,49)15-40(33(48)37-18-7-9-19(10-8-18)41(51)52)14-17-13-22(38(3)4)20-11-16-12-21-26(39(5)6)29(44)25(32(36)47)31(46)35(21,50)30(45)23(16)28(43)24(20)27(17)42/h7-10,13,16,21,26,42-43,46,49-50H,11-12,14-15H2,1-6H3,(H2,36,47)(H,37,48)/t16-,21-,26-,35-/m0/s1
InChIKeyIJNTWXVVYUVRIT-JTNLJBDOSA-N
MW722.75 g/mol
LogP1.74
Rot. Bonds9

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54749459) has the molecular formula C35H42N6O11 and a molecular weight of 722.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54749459
Molecular FormulaC35H42N6O11
Molecular Weight722.75 g/mol
Exact Mass722.29
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CN(CC(C)(C)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)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)C1=C2O
InChIInChI=1S/C35H42N6O11/c1-34(2,49)15-40(33(48)37-18-7-9-19(10-8-18)41(51)52)14-17-13-22(38(3)4)20-11-16-12-21-26(39(5)6)29(44)25(32(36)47)31(46)35(21,50)30(45)23(16)28(43)24(20)27(17)42/h7-10,13,16,21,26,42-43,46,49-50H,11-12,14-15H2,1-6H3,(H2,36,47)(H,37,48)/t16-,21-,26-,35-/m0/s1
InChIKeyIJNTWXVVYUVRIT-JTNLJBDOSA-N
XLogP1.74
TPSA260.34 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54749459) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CN(CC(C)(C)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)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)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IJNTWXVVYUVRIT-JTNLJBDOSA-N. The full InChI is InChI=1S/C35H42N6O11/c1-34(2,49)15-40(33(48)37-18-7-9-19(10-8-18)41(51)52)14-17-13-22(38(3)4)20-11-16-12-21-26(39(5)6)29(44)25(32(36)47)31(46)35(21,50)30(45)23(16)28(43)24(20)27(17)42/h7-10,13,16,21,26,42-43,46,49-50H,11-12,14-15H2,1-6H3,(H2,36,47)(H,37,48)/t16-,21-,26-,35-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 722.75 g/mol, XLogP of 1.74, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54749459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).