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

C26H32N2O8S — CID 54703276

IUPAC(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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(O)cccc4[C@H](CSC(C)(C)C)C3C(O)C12
InChIInChI=1S/C26H32N2O8S/c1-25(2,3)37-9-11-10-7-6-8-12(29)13(10)19(30)15-14(11)20(31)17-18(28(4)5)21(32)16(24(27)35)23(34)26(17,36)22(15)33/h6-8,11,14,17-18,20,29-31,34,36H,9H2,1-5H3,(H2,27,35)/t11-,14?,17?,18-,20?,26-/m0/s1
InChIKeyJZEGWEVJSMZTCF-MTNIXORMSA-N
MW532.62 g/mol
LogP1.01
Rot. Bonds4

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

(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54703276) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54703276
Molecular FormulaC26H32N2O8S
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC Name(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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(O)cccc4[C@H](CSC(C)(C)C)C3C(O)C12
InChIInChI=1S/C26H32N2O8S/c1-25(2,3)37-9-11-10-7-6-8-12(29)13(10)19(30)15-14(11)20(31)17-18(28(4)5)21(32)16(24(27)35)23(34)26(17,36)22(15)33/h6-8,11,14,17-18,20,29-31,34,36H,9H2,1-5H3,(H2,27,35)/t11-,14?,17?,18-,20?,26-/m0/s1
InChIKeyJZEGWEVJSMZTCF-MTNIXORMSA-N
XLogP1.01
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54703276) is (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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(O)cccc4[C@H](CSC(C)(C)C)C3C(O)C12.
What is the InChIKey of (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JZEGWEVJSMZTCF-MTNIXORMSA-N. The full InChI is InChI=1S/C26H32N2O8S/c1-25(2,3)37-9-11-10-7-6-8-12(29)13(10)19(30)15-14(11)20(31)17-18(28(4)5)21(32)16(24(27)35)23(34)26(17,36)22(15)33/h6-8,11,14,17-18,20,29-31,34,36H,9H2,1-5H3,(H2,27,35)/t11-,14?,17?,18-,20?,26-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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 532.62 g/mol, XLogP of 1.01, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-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 54703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).