(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

C29H37N3O8 — CID 90941839

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCC1CCN(CC(=O)c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(O)C2C3=O)CC1
InChIInChI=1S/C29H37N3O8/c1-13-6-8-32(9-7-13)12-19(34)15-4-5-18(33)21-16(15)10-14-11-17-23(31(2)3)25(36)22(28(30)39)27(38)29(17,40)26(37)20(14)24(21)35/h4-5,13-14,17,20,22-23,26,33,37,40H,6-12H2,1-3H3,(H2,30,39)/t14-,17-,20?,22?,23-,26?,29-/m0/s1
InChIKeySEDINJAERGMANX-XWVZYRODSA-N
MW555.63 g/mol
LogP-0.43
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 90941839) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
PubChem CID90941839
Molecular FormulaC29H37N3O8
Molecular Weight555.63 g/mol
Exact Mass555.26
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCC1CCN(CC(=O)c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(O)C2C3=O)CC1
InChIInChI=1S/C29H37N3O8/c1-13-6-8-32(9-7-13)12-19(34)15-4-5-18(33)21-16(15)10-14-11-17-23(31(2)3)25(36)22(28(30)39)27(38)29(17,40)26(37)20(14)24(21)35/h4-5,13-14,17,20,22-23,26,33,37,40H,6-12H2,1-3H3,(H2,30,39)/t14-,17-,20?,22?,23-,26?,29-/m0/s1
InChIKeySEDINJAERGMANX-XWVZYRODSA-N
XLogP-0.43
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123659167
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,12a-trihydroxy-7-[(4-methylpiperidin-1-yl)methyl]-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91263789
(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91293425
(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
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CID 91538863
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[(4-methylpiperidin-1-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123528721
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867
butyl (6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
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CID 91603241
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(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (CID 90941839) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is CC1CCN(CC(=O)c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(O)C2C3=O)CC1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The InChIKey is SEDINJAERGMANX-XWVZYRODSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-13-6-8-32(9-7-13)12-19(34)15-4-5-18(33)21-16(15)10-14-11-17-23(31(2)3)25(36)22(28(30)39)27(38)29(17,40)26(37)20(14)24(21)35/h4-5,13-14,17,20,22-23,26,33,37,40H,6-12H2,1-3H3,(H2,30,39)/t14-,17-,20?,22?,23-,26?,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.63 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12,12a-trihydroxy-7-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,11-trioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).