(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

C24H26N2O7 — CID 91596772

IUPAC(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
SMILESC=CCN(C)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H26N2O7/c1-3-6-26(2)10-12-5-4-11-7-13-8-14-9-15(27)18(23(25)32)22(31)24(14,33)21(30)17(13)20(29)16(11)19(12)28/h3-5,13-14,17-18,28,33H,1,6-10H2,2H3,(H2,25,32)/t13-,14-,17?,18?,24-/m0/s1
InChIKeyKFDRDYVFYUYZIP-PWUZBDENSA-N
MW454.48 g/mol
LogP-0.06
Rot. Bonds5

About (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

(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 (PubChem CID 91596772) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91596772
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESC=CCN(C)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C24H26N2O7/c1-3-6-26(2)10-12-5-4-11-7-13-8-14-9-15(27)18(23(25)32)22(31)24(14,33)21(30)17(13)20(29)16(11)19(12)28/h3-5,13-14,17-18,28,33H,1,6-10H2,2H3,(H2,25,32)/t13-,14-,17?,18?,24-/m0/s1
InChIKeyKFDRDYVFYUYZIP-PWUZBDENSA-N
XLogP-0.06
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)-10,12a-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
10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57140425
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methylsulfinylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91183645
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(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)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91351701
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
(4aS,5aR,12aS)-12a-hydroxy-10-(3-hydroxypropoxy)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91097996

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is KFDRDYVFYUYZIP-PWUZBDENSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-3-6-26(2)10-12-5-4-11-7-13-8-14-9-15(27)18(23(25)32)22(31)24(14,33)21(30)17(13)20(29)16(11)19(12)28/h3-5,13-14,17-18,28,33H,1,6-10H2,2H3,(H2,25,32)/t13-,14-,17?,18?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.48 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91596772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).