(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H38N2O10S — CID 54741287

IUPAC(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C(C)(C)C)c4O)[C@H](CSCC(O)CO)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H38N2O10S/c1-28(2,3)14-7-6-12-13(10-42-9-11(33)8-32)15-17(22(35)16(12)21(14)34)25(38)29(41)19(23(15)36)20(31(4)5)24(37)18(26(29)39)27(30)40/h6-7,11,13,15,19-20,23,32-36,39,41H,8-10H2,1-5H3,(H2,30,40)/t11?,13-,15+,19+,20-,23-,29-/m0/s1
InChIKeyPFUJIZJNDCTGHA-JHGFXBSCSA-N
MW606.69 g/mol
LogP-0.14
Rot. Bonds7

About (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741287) has the molecular formula C29H38N2O10S and a molecular weight of 606.69 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54741287
Molecular FormulaC29H38N2O10S
Molecular Weight606.69 g/mol
Exact Mass606.22
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C(C)(C)C)c4O)[C@H](CSCC(O)CO)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H38N2O10S/c1-28(2,3)14-7-6-12-13(10-42-9-11(33)8-32)15-17(22(35)16(12)21(14)34)25(38)29(41)19(23(15)36)20(31(4)5)24(37)18(26(29)39)27(30)40/h6-7,11,13,15,19-20,23,32-36,39,41H,8-10H2,1-5H3,(H2,30,40)/t11?,13-,15+,19+,20-,23-,29-/m0/s1
InChIKeyPFUJIZJNDCTGHA-JHGFXBSCSA-N
XLogP-0.14
TPSA222.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721385
[(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54686910
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
(4S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146028192
[(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
CID 54686924
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54741288
(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722046
(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
(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475902
[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
(4R,4aR,5S,5aS,6S,12aR)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-7-(methylsulfonylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475339
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741287) is (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C(C)(C)C)c4O)[C@H](CSCC(O)CO)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PFUJIZJNDCTGHA-JHGFXBSCSA-N. The full InChI is InChI=1S/C29H38N2O10S/c1-28(2,3)14-7-6-12-13(10-42-9-11(33)8-32)15-17(22(35)16(12)21(14)34)25(38)29(41)19(23(15)36)20(31(4)5)24(37)18(26(29)39)27(30)40/h6-7,11,13,15,19-20,23,32-36,39,41H,8-10H2,1-5H3,(H2,30,40)/t11?,13-,15+,19+,20-,23-,29-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 606.69 g/mol, XLogP of -0.14, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).