(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

C26H26N2O8 — CID 123844435

IUPAC(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCOc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O
InChIInChI=1S/C26H26N2O8/c1-28(2)19-14-9-11-7-10-8-13-12(5-4-6-15(13)36-3)20(29)16(10)21(30)17(11)23(32)26(14,35)24(33)18(22(19)31)25(27)34/h4-6,8,11,14,17-19,29,35H,7,9H2,1-3H3,(H2,27,34)/t11-,14-,17?,18?,19-,26-/m0/s1
InChIKeyFFNMTPUSCNDSRV-WYYOCVKQSA-N
MW494.50 g/mol
LogP0.03
Rot. Bonds3

About (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide

(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (PubChem CID 123844435) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
PubChem CID123844435
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
SMILESCOc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O
InChIInChI=1S/C26H26N2O8/c1-28(2)19-14-9-11-7-10-8-13-12(5-4-6-15(13)36-3)20(29)16(10)21(30)17(11)23(32)26(14,35)24(33)18(22(19)31)25(27)34/h4-6,8,11,14,17-19,29,35H,7,9H2,1-3H3,(H2,27,34)/t11-,14-,17?,18?,19-,26-/m0/s1
InChIKeyFFNMTPUSCNDSRV-WYYOCVKQSA-N
XLogP0.03
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-7-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123490119
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
8-[(tert-butylamino)methyl]-4-(dimethylamino)-12,14a-dihydroxy-9-methyl-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 90996490
(4S,12aS)-8-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57299995
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253970
(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
(6aS,10S,10aS,11aR)-3,10-bis(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123615736
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91353533
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91564350
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(1S)-1-(dimethylamino)ethyl]-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123210776
(4S,4aS,5aR,12aS)-7-(2,5-dimethoxyphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-10-[(2-methylazetidin-1-yl)methyl]-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide
CID 123569907

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide (CID 123844435) is (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is COc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1C3=O.
What is the InChIKey of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
The InChIKey is FFNMTPUSCNDSRV-WYYOCVKQSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-28(2)19-14-9-11-7-10-8-13-12(5-4-6-15(13)36-3)20(29)16(10)21(30)17(11)23(32)26(14,35)24(33)18(22(19)31)25(27)34/h4-6,8,11,14,17-19,29,35H,7,9H2,1-3H3,(H2,27,34)/t11-,14-,17?,18?,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide?
(4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aS)-4-(dimethylamino)-12,14a-dihydroxy-8-methoxy-1,3,13,14-tetraoxo-4,4a,5,5a,6,13a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 123844435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).