(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

C27H30N2O7 — CID 123823842

IUPAC(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(C#CCN(C)C)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H30N2O7/c1-13(30)19-24(33)22(29(4)5)17-12-15-11-16-14(7-6-10-28(2)3)8-9-18(31)21(16)23(32)20(15)26(35)27(17,36)25(19)34/h8-9,15,17,19-20,22,31,36H,10-12H2,1-5H3/t15-,17-,19?,20?,22-,27+/m0/s1
InChIKeyODICFWZUYGLQOJ-WRSXBOBESA-N
MW494.54 g/mol
LogP-0.12
Rot. Bonds3

About (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (PubChem CID 123823842) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
PubChem CID123823842
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(C#CCN(C)C)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H30N2O7/c1-13(30)19-24(33)22(29(4)5)17-12-15-11-16-14(7-6-10-28(2)3)8-9-18(31)21(16)23(32)20(15)26(35)27(17,36)25(19)34/h8-9,15,17,19-20,22,31,36H,10-12H2,1-5H3/t15-,17-,19?,20?,22-,27+/m0/s1
InChIKeyODICFWZUYGLQOJ-WRSXBOBESA-N
XLogP-0.12
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone with MolForge

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

Launch Full Analysis

Related Compounds

(4S,12aS)-7-[6-[(6aS,10S)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]hexa-1,5-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10169998
(4S,4aS,5aR,12aS)-7-[8-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]octa-1,7-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91590262
(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91474253
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[2-(3-ethylphenyl)ethynyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90822502
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574691
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (CID 123823842) is (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(C#CCN(C)C)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The InChIKey is ODICFWZUYGLQOJ-WRSXBOBESA-N. The full InChI is InChI=1S/C27H30N2O7/c1-13(30)19-24(33)22(29(4)5)17-12-15-11-16-14(7-6-10-28(2)3)8-9-18(31)21(16)23(32)20(15)26(35)27(17,36)25(19)34/h8-9,15,17,19-20,22,31,36H,10-12H2,1-5H3/t15-,17-,19?,20?,22-,27+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
(4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone has a molecular weight of 494.54 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-2-acetyl-4-(dimethylamino)-7-[3-(dimethylamino)prop-1-ynyl]-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123823842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).