(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H42N3O12P — CID 58461209

IUPAC(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@H]2C)c1ccc(OC)cc1
InChIInChI=1S/C34H42N3O12P/c1-7-48-50(46,49-8-2)33(16-9-11-17(47-6)12-10-16)36-19-14-13-18-15(3)20-22(27(39)21(18)26(19)38)30(42)34(45)24(28(20)40)25(37(4)5)29(41)23(31(34)43)32(35)44/h9-15,20,24-25,28,33,36,38-40,43,45H,7-8H2,1-6H3,(H2,35,44)/t15-,20-,24-,25-,28+,33?,34+/m0/s1
InChIKeyPXQJPAINZYNHQJ-FOCXLAAUSA-N
MW715.69 g/mol
LogP2.88
Rot. Bonds11

About (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461209) has the molecular formula C34H42N3O12P and a molecular weight of 715.69 g/mol. Its IUPAC name is (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461209
Molecular FormulaC34H42N3O12P
Molecular Weight715.69 g/mol
Exact Mass715.25
IUPAC Name(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@H]2C)c1ccc(OC)cc1
InChIInChI=1S/C34H42N3O12P/c1-7-48-50(46,49-8-2)33(16-9-11-17(47-6)12-10-16)36-19-14-13-18-15(3)20-22(27(39)21(18)26(19)38)30(42)34(45)24(28(20)40)25(37(4)5)29(41)23(31(34)43)32(35)44/h9-15,20,24-25,28,33,36,38-40,43,45H,7-8H2,1-6H3,(H2,35,44)/t15-,20-,24-,25-,28+,33?,34+/m0/s1
InChIKeyPXQJPAINZYNHQJ-FOCXLAAUSA-N
XLogP2.88
TPSA238.41 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.69
LogP ≤ 52.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461209) is (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCOP(=O)(OCC)C(Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]1[C@H]2C)c1ccc(OC)cc1.
What is the InChIKey of (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PXQJPAINZYNHQJ-FOCXLAAUSA-N. The full InChI is InChI=1S/C34H42N3O12P/c1-7-48-50(46,49-8-2)33(16-9-11-17(47-6)12-10-16)36-19-14-13-18-15(3)20-22(27(39)21(18)26(19)38)30(42)34(45)24(28(20)40)25(37(4)5)29(41)23(31(34)43)32(35)44/h9-15,20,24-25,28,33,36,38-40,43,45H,7-8H2,1-6H3,(H2,35,44)/t15-,20-,24-,25-,28+,33?,34+/m0/s1.
What are the key properties of (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 715.69 g/mol, XLogP of 2.88, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).