(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione

C51H71NO12S2 — CID 162823810

IUPAC(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
SMILESCC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@](O)(CO)C[C@]35C)[C@H](O)SS[C@H](CO)[C@H]3CCC[C@@H](CO)[C@]35CCN(C5=O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O
InChIInChI=1S/C51H71NO12S2/c1-27(2)28(3)41-42(64-41)50(62)12-6-8-30-19-35-36-21-39(57)49(22-40(58)46(61,26-55)25-45(35,49)4)44(60)66-65-37(24-54)34-9-5-7-31(23-53)47(34)15-16-52(43(47)59)32-17-29(18-33(56)20-32)10-13-48(30)38(50)11-14-51(36,48)63/h6,8,17-18,20-21,27-28,30-31,34-35,37-38,40-42,44,53-56,58,60-63H,5,7,9-16,19,22-26H2,1-4H3/t28-,30-,31+,34-,35+,37-,38+,40-,41+,42-,44-,45-,46-,47-,48-,49+,50-,51-/m1/s1
InChIKeyUOIGOAGKYWTEPZ-JRBGBZGZSA-N
MW954.26 g/mol
LogP4.42
Rot. Bonds6

About (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione

(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione (PubChem CID 162823810) has the molecular formula C51H71NO12S2 and a molecular weight of 954.26 g/mol. Its IUPAC name is (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione.

Molecular Properties

Compound Name(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
PubChem CID162823810
Molecular FormulaC51H71NO12S2
Molecular Weight954.26 g/mol
Exact Mass953.44
IUPAC Name(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
SMILESCC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@](O)(CO)C[C@]35C)[C@H](O)SS[C@H](CO)[C@H]3CCC[C@@H](CO)[C@]35CCN(C5=O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O
InChIInChI=1S/C51H71NO12S2/c1-27(2)28(3)41-42(64-41)50(62)12-6-8-30-19-35-36-21-39(57)49(22-40(58)46(61,26-55)25-45(35,49)4)44(60)66-65-37(24-54)34-9-5-7-31(23-53)47(34)15-16-52(43(47)59)32-17-29(18-33(56)20-32)10-13-48(30)38(50)11-14-51(36,48)63/h6,8,17-18,20-21,27-28,30-31,34-35,37-38,40-42,44,53-56,58,60-63H,5,7,9-16,19,22-26H2,1-4H3/t28-,30-,31+,34-,35+,37-,38+,40-,41+,42-,44-,45-,46-,47-,48-,49+,50-,51-/m1/s1
InChIKeyUOIGOAGKYWTEPZ-JRBGBZGZSA-N
XLogP4.42
TPSA231.98 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.26
LogP ≤ 54.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The IUPAC name of (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione (CID 162823810) is (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione.
What is the SMILES notation for (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The canonical SMILES for (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@](O)(CO)C[C@]35C)[C@H](O)SS[C@H](CO)[C@H]3CCC[C@@H](CO)[C@]35CCN(C5=O)c3cc(O)cc(c3)CC[C@]23[C@@H]1CC[C@@]43O.
What is the InChIKey of (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The InChIKey is UOIGOAGKYWTEPZ-JRBGBZGZSA-N. The full InChI is InChI=1S/C51H71NO12S2/c1-27(2)28(3)41-42(64-41)50(62)12-6-8-30-19-35-36-21-39(57)49(22-40(58)46(61,26-55)25-45(35,49)4)44(60)66-65-37(24-54)34-9-5-7-31(23-53)47(34)15-16-52(43(47)59)32-17-29(18-33(56)20-32)10-13-48(30)38(50)11-14-51(36,48)63/h6,8,17-18,20-21,27-28,30-31,34-35,37-38,40-42,44,53-56,58,60-63H,5,7,9-16,19,22-26H2,1-4H3/t28-,30-,31+,34-,35+,37-,38+,40-,41+,42-,44-,45-,46-,47-,48-,49+,50-,51-/m1/s1.
What are the key properties of (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione has a molecular weight of 954.26 g/mol, XLogP of 4.42, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione is sourced from PubChem (CID 162823810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).