ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate

C29H37N3O10 — CID 59984335

IUPACethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate
SMILESCCOC(=O)C(CC)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C29H37N3O10/c1-7-13(27(40)42-8-2)31-14-10-9-12-11(3)28(4)18(21(34)15(12)20(14)33)25(38)29(41)17(24(28)37)19(32(5)6)22(35)16(23(29)36)26(30)39/h9-11,13,17,19,24,31,33-34,36-37,41H,7-8H2,1-6H3,(H2,30,39)/t11-,13?,17+,19-,24+,28+,29+/m1/s1
InChIKeyUUWXZYCUFLIPPU-DNVFRSDYSA-N
MW587.63 g/mol
LogP0.64
Rot. Bonds7

About ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate

ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate (PubChem CID 59984335) has the molecular formula C29H37N3O10 and a molecular weight of 587.63 g/mol. Its IUPAC name is ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate
PubChem CID59984335
Molecular FormulaC29H37N3O10
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Nameethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate
SMILESCCOC(=O)C(CC)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C29H37N3O10/c1-7-13(27(40)42-8-2)31-14-10-9-12-11(3)28(4)18(21(34)15(12)20(14)33)25(38)29(41)17(24(28)37)19(32(5)6)22(35)16(23(29)36)26(30)39/h9-11,13,17,19,24,31,33-34,36-37,41H,7-8H2,1-6H3,(H2,30,39)/t11-,13?,17+,19-,24+,28+,29+/m1/s1
InChIKeyUUWXZYCUFLIPPU-DNVFRSDYSA-N
XLogP0.64
TPSA219.95 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 50.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate with MolForge

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Related Compounds

(4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 170455099
(4S,4aS,5R,5aS,6R,12aS)-9-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461209
ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
CID 59995364
(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,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
(4S,12aR)-9-[[2-(butylamino)-2-(4-hydroxyphenyl)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550585
(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
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)-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
(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550853
(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,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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate?
The IUPAC name of ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate (CID 59984335) is ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate?
The canonical SMILES for ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate is CCOC(=O)C(CC)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@@]1(C)[C@@H]2C.
What is the InChIKey of ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate?
The InChIKey is UUWXZYCUFLIPPU-DNVFRSDYSA-N. The full InChI is InChI=1S/C29H37N3O10/c1-7-13(27(40)42-8-2)31-14-10-9-12-11(3)28(4)18(21(34)15(12)20(14)33)25(38)29(41)17(24(28)37)19(32(5)6)22(35)16(23(29)36)26(30)39/h9-11,13,17,19,24,31,33-34,36-37,41H,7-8H2,1-6H3,(H2,30,39)/t11-,13?,17+,19-,24+,28+,29+/m1/s1.
What are the key properties of ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate?
ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate has a molecular weight of 587.63 g/mol, XLogP of 0.64, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5R,5aS,6S,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5,5a-dimethyl-8,11-dioxo-5,6,6a,7-tetrahydrotetracen-2-yl]amino]butanoate is sourced from PubChem (CID 59984335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).