(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide

C21H26N2O6S2 — CID 86750111

IUPAC(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide
SMILESC#CCNC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)O[C@H](CO)CCC(=S)N1
InChIInChI=1S/C21H26N2O6S2/c1-4-7-22-20(26)15-11-31-10-14-16(25)8-17(28-3)12(2)19(14)21(27)29-13(9-24)5-6-18(30)23-15/h1,8,13,15,24-25H,5-7,9-11H2,2-3H3,(H,22,26)(H,23,30)/t13-,15-/m0/s1
InChIKeyWBAAIJVYUXUATN-ZFWWWQNUSA-N
MW466.58 g/mol
LogP1.29
Rot. Bonds4

About (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide

(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide (PubChem CID 86750111) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide.

Molecular Properties

Compound Name(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide
PubChem CID86750111
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide
SMILESC#CCNC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)O[C@H](CO)CCC(=S)N1
InChIInChI=1S/C21H26N2O6S2/c1-4-7-22-20(26)15-11-31-10-14-16(25)8-17(28-3)12(2)19(14)21(27)29-13(9-24)5-6-18(30)23-15/h1,8,13,15,24-25H,5-7,9-11H2,2-3H3,(H,22,26)(H,23,30)/t13-,15-/m0/s1
InChIKeyWBAAIJVYUXUATN-ZFWWWQNUSA-N
XLogP1.29
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide?
The IUPAC name of (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide (CID 86750111) is (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide.
What is the SMILES notation for (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide?
The canonical SMILES for (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide is C#CCNC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)O[C@H](CO)CCC(=S)N1.
What is the InChIKey of (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide?
The InChIKey is WBAAIJVYUXUATN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-4-7-22-20(26)15-11-31-10-14-16(25)8-17(28-3)12(2)19(14)21(27)29-13(9-24)5-6-18(30)23-15/h1,8,13,15,24-25H,5-7,9-11H2,2-3H3,(H,22,26)(H,23,30)/t13-,15-/m0/s1.
What are the key properties of (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide?
(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide is sourced from PubChem (CID 86750111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).