(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C35H32N2O9 — CID 125035185

IUPAC(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIInChI=1S/C35H32N2O9/c1-34(44)18-11-8-12-21(38)24(18)29(39)25-19(34)15-20-28(37(2)3)30(40)26(32(42)35(20,45)31(25)41)33(43)36-27-16-9-4-6-13-22(16)46-23-14-7-5-10-17(23)27/h4-14,19-20,27-28,38-39,42,44-45H,15H2,1-3H3,(H,36,43)/t19-,20+,28-,34-,35+/m0/s1
InChIKeyBUQMFNBCZQJOPH-ADOOAYPBSA-N
MW624.65 g/mol
LogP3.16
Rot. Bonds3

About (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 125035185) has the molecular formula C35H32N2O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID125035185
Molecular FormulaC35H32N2O9
Molecular Weight624.65 g/mol
Exact Mass624.21
IUPAC Name(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIInChI=1S/C35H32N2O9/c1-34(44)18-11-8-12-21(38)24(18)29(39)25-19(34)15-20-28(37(2)3)30(40)26(32(42)35(20,45)31(25)41)33(43)36-27-16-9-4-6-13-22(16)46-23-14-7-5-10-17(23)27/h4-14,19-20,27-28,38-39,42,44-45H,15H2,1-3H3,(H,36,43)/t19-,20+,28-,34-,35+/m0/s1
InChIKeyBUQMFNBCZQJOPH-ADOOAYPBSA-N
XLogP3.16
TPSA176.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 98511893
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methyl hydrogen sulfate
CID 88505913
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron
CID 71668273
(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 67976456
3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid
CID 54707950

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 125035185) is (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12.
What is the InChIKey of (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is BUQMFNBCZQJOPH-ADOOAYPBSA-N. The full InChI is InChI=1S/C35H32N2O9/c1-34(44)18-11-8-12-21(38)24(18)29(39)25-19(34)15-20-28(37(2)3)30(40)26(32(42)35(20,45)31(25)41)33(43)36-27-16-9-4-6-13-22(16)46-23-14-7-5-10-17(23)27/h4-14,19-20,27-28,38-39,42,44-45H,15H2,1-3H3,(H,36,43)/t19-,20+,28-,34-,35+/m0/s1.
What are the key properties of (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 624.65 g/mol, XLogP of 3.16, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aS,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(9H-xanthen-9-yl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 125035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).