(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H42N4O8 — CID 137475784

IUPAC(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(NC3CC(C)(C)NC(C)(C)C3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C31H42N4O8/c1-12-14-8-9-15(33-13-10-29(2,3)34-30(4,5)11-13)22(36)17(14)23(37)18-16(12)24(38)20-21(35(6)7)25(39)19(28(32)42)27(41)31(20,43)26(18)40/h8-9,12-13,16,20-21,24,33-34,36-38,41,43H,10-11H2,1-7H3,(H2,32,42)/t12-,16+,20+,21+,24-,31+/m1/s1
InChIKeyZSRYOINUFWKMTJ-DDUCITDQSA-N
MW598.70 g/mol
LogP1.22
Rot. Bonds4

About (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475784) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137475784
Molecular FormulaC31H42N4O8
Molecular Weight598.70 g/mol
Exact Mass598.30
IUPAC Name(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(NC3CC(C)(C)NC(C)(C)C3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C31H42N4O8/c1-12-14-8-9-15(33-13-10-29(2,3)34-30(4,5)11-13)22(36)17(14)23(37)18-16(12)24(38)20-21(35(6)7)25(39)19(28(32)42)27(41)31(20,43)26(18)40/h8-9,12-13,16,20-21,24,33-34,36-38,41,43H,10-11H2,1-7H3,(H2,32,42)/t12-,16+,20+,21+,24-,31+/m1/s1
InChIKeyZSRYOINUFWKMTJ-DDUCITDQSA-N
XLogP1.22
TPSA205.68 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 51.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158860436
(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67550582
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67551143
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475784) is (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(NC3CC(C)(C)NC(C)(C)C3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@H](O)[C@H]21.
What is the InChIKey of (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZSRYOINUFWKMTJ-DDUCITDQSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-12-14-8-9-15(33-13-10-29(2,3)34-30(4,5)11-13)22(36)17(14)23(37)18-16(12)24(38)20-21(35(6)7)25(39)19(28(32)42)27(41)31(20,43)26(18)40/h8-9,12-13,16,20-21,24,33-34,36-38,41,43H,10-11H2,1-7H3,(H2,32,42)/t12-,16+,20+,21+,24-,31+/m1/s1.
What are the key properties of (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 1.22, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).