(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H40N4O10 — CID 67550585

IUPAC(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCNC(C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)c1ccc(O)cc1
InChIInChI=1S/C34H40N4O10/c1-5-6-13-36-24(15-7-9-16(39)10-8-15)33(47)37-18-12-11-17-14(2)19-21(27(41)20(17)26(18)40)30(44)34(48)23(28(19)42)25(38(3)4)29(43)22(31(34)45)32(35)46/h7-12,14,19,23-25,28,36,39-42,45,48H,5-6,13H2,1-4H3,(H2,35,46)(H,37,47)/t14?,19?,23?,24?,25-,28?,34-/m0/s1
InChIKeySXYCTUCQWZSNMC-BMOZLRLSSA-N
MW664.71 g/mol
LogP1.27
Rot. Bonds9

About (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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 67550585) has the molecular formula C34H40N4O10 and a molecular weight of 664.71 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67550585
Molecular FormulaC34H40N4O10
Molecular Weight664.71 g/mol
Exact Mass664.27
IUPAC Name(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCNC(C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)c1ccc(O)cc1
InChIInChI=1S/C34H40N4O10/c1-5-6-13-36-24(15-7-9-16(39)10-8-15)33(47)37-18-12-11-17-14(2)19-21(27(41)20(17)26(18)40)30(44)34(48)23(28(19)42)25(38(3)4)29(43)22(31(34)45)32(35)46/h7-12,14,19,23-25,28,36,39-42,45,48H,5-6,13H2,1-4H3,(H2,35,46)(H,37,47)/t14?,19?,23?,24?,25-,28?,34-/m0/s1
InChIKeySXYCTUCQWZSNMC-BMOZLRLSSA-N
XLogP1.27
TPSA242.98 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 51.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550585) is (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCNC(C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)c1ccc(O)cc1.
What is the InChIKey of (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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 SXYCTUCQWZSNMC-BMOZLRLSSA-N. The full InChI is InChI=1S/C34H40N4O10/c1-5-6-13-36-24(15-7-9-16(39)10-8-15)33(47)37-18-12-11-17-14(2)19-21(27(41)20(17)26(18)40)30(44)34(48)23(28(19)42)25(38(3)4)29(43)22(31(34)45)32(35)46/h7-12,14,19,23-25,28,36,39-42,45,48H,5-6,13H2,1-4H3,(H2,35,46)(H,37,47)/t14?,19?,23?,24?,25-,28?,34-/m0/s1.
What are the key properties of (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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 664.71 g/mol, XLogP of 1.27, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]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 67550585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).