(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C27H33N3O8 — CID 91344738

IUPAC(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIInChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15+,18?,19?,20+,26-,27+/m0/s1
InChIKeyPLDZOHPIBZVDLQ-MSEYORMVSA-N
MW527.57 g/mol
LogP-0.78
Rot. Bonds4

About (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91344738) has the molecular formula C27H33N3O8 and a molecular weight of 527.57 g/mol. Its IUPAC name is (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91344738
Molecular FormulaC27H33N3O8
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIInChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15+,18?,19?,20+,26-,27+/m0/s1
InChIKeyPLDZOHPIBZVDLQ-MSEYORMVSA-N
XLogP-0.78
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,6R,12aR)-4-(dimethylamino)-6,12a-dihydroxy-10-methoxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91410094
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660
(12aR)-4-(dimethylamino)-3,6,10,11-tetrahydroxy-6-methyl-1,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,12a-tetrahydro-4H-tetracene-2-carboxamide
CID 71159034
N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
CID 91112684
[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
CID 123669715
1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
CID 54688708
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(4S,4aS,5aR,12aS)-N-[[(2-chloroacetyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009590
(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
(5R,5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylic acid
CID 91125502

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91344738) is (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PLDZOHPIBZVDLQ-MSEYORMVSA-N. The full InChI is InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15+,18?,19?,20+,26-,27+/m0/s1.
What are the key properties of (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 527.57 g/mol, XLogP of -0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).