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

C29H36N4O10 — CID 70133802

IUPAC(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(NCC(=O)NCC3CCCO3)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/C29H36N4O10/c1-11-13-6-7-14(31-10-15(34)32-9-12-5-4-8-43-12)22(35)17(13)23(36)18-16(11)24(37)20-21(33(2)3)25(38)19(28(30)41)27(40)29(20,42)26(18)39/h6-7,11-12,16,20-21,24,31,35-37,40,42H,4-5,8-10H2,1-3H3,(H2,30,41)(H,32,34)/t11-,12?,16+,20+,21+,24-,29-/m1/s1
InChIKeyFPLAHPSTYMLDLR-ONLJADEHSA-N
MW600.62 g/mol
LogP-0.80
Rot. Bonds7

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

(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70133802) has the molecular formula C29H36N4O10 and a molecular weight of 600.62 g/mol. Its IUPAC name is (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID70133802
Molecular FormulaC29H36N4O10
Molecular Weight600.62 g/mol
Exact Mass600.24
IUPAC Name(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(NCC(=O)NCC3CCCO3)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/C29H36N4O10/c1-11-13-6-7-14(31-10-15(34)32-9-12-5-4-8-43-12)22(35)17(13)23(36)18-16(11)24(37)20-21(33(2)3)25(38)19(28(30)41)27(40)29(20,42)26(18)39/h6-7,11-12,16,20-21,24,31,35-37,40,42H,4-5,8-10H2,1-3H3,(H2,30,41)(H,32,34)/t11-,12?,16+,20+,21+,24-,29-/m1/s1
InChIKeyFPLAHPSTYMLDLR-ONLJADEHSA-N
XLogP-0.80
TPSA231.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 5-0.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]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
9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54704038
(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67550620
(4S,12aR)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550805
(4S,4aR,5S,5aR,6R,12aR)-9-[[2-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]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 73356779
9H-fluoren-9-ylmethyl N-[[(5R,6S,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate
CID 54684383
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684375
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(4-methyl-1-nitropentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54744060
[4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate
CID 118505018
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505012
(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
CID 67474478
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719152

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70133802) is (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(NCC(=O)NCC3CCCO3)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,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FPLAHPSTYMLDLR-ONLJADEHSA-N. The full InChI is InChI=1S/C29H36N4O10/c1-11-13-6-7-14(31-10-15(34)32-9-12-5-4-8-43-12)22(35)17(13)23(36)18-16(11)24(37)20-21(33(2)3)25(38)19(28(30)41)27(40)29(20,42)26(18)39/h6-7,11-12,16,20-21,24,31,35-37,40,42H,4-5,8-10H2,1-3H3,(H2,30,41)(H,32,34)/t11-,12?,16+,20+,21+,24-,29-/m1/s1.
What are the key properties of (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 600.62 g/mol, XLogP of -0.80, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70133802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).