(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H23NO8 — CID 91097996

IUPAC(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(OCCCO)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C22H23NO8/c23-21(29)17-13(25)9-12-8-11-7-10-3-1-4-14(31-6-2-5-24)15(10)18(26)16(11)19(27)22(12,30)20(17)28/h1,3-4,11-12,16-17,24,30H,2,5-9H2,(H2,23,29)/t11-,12-,16?,17?,22-/m0/s1
InChIKeyDOZVFTJMXDZHQQ-PDUYIWNOSA-N
MW429.43 g/mol
LogP-0.62
Rot. Bonds5

About (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91097996) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91097996
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(OCCCO)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C22H23NO8/c23-21(29)17-13(25)9-12-8-11-7-10-3-1-4-14(31-6-2-5-24)15(10)18(26)16(11)19(27)22(12,30)20(17)28/h1,3-4,11-12,16-17,24,30H,2,5-9H2,(H2,23,29)/t11-,12-,16?,17?,22-/m0/s1
InChIKeyDOZVFTJMXDZHQQ-PDUYIWNOSA-N
XLogP-0.62
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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

Related Compounds

(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(4aS,5aR,12aS)-10-butoxy-12a-hydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91130389
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91600382
(4aS,5aR,12aS)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91596772
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90684899
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591
10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57140425
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90918956
(4aS,5aR,12aS)-7-[5-(hydroperoxymethyl)furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90716696
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136624474

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91097996) is (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4cccc(OCCCO)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is DOZVFTJMXDZHQQ-PDUYIWNOSA-N. The full InChI is InChI=1S/C22H23NO8/c23-21(29)17-13(25)9-12-8-11-7-10-3-1-4-14(31-6-2-5-24)15(10)18(26)16(11)19(27)22(12,30)20(17)28/h1,3-4,11-12,16-17,24,30H,2,5-9H2,(H2,23,29)/t11-,12-,16?,17?,22-/m0/s1.
What are the key properties of (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91097996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).