(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

C20H24N2O8S — CID 67756103

IUPAC(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESC=CCCC(=O)N[C@H]1COC(=O)c2cc(OC)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C20H24N2O8S/c1-3-4-5-17(24)21-14-8-30-20(28)12-6-11(29-2)7-16(23)13(12)9-31-10-15(19(26)27)22-18(14)25/h3,6-7,14-15,23H,1,4-5,8-10H2,2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyWOPYIZKGGKOIDI-GJZGRUSLSA-N
MW452.49 g/mol
LogP0.82
Rot. Bonds6

About (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (PubChem CID 67756103) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
PubChem CID67756103
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESC=CCCC(=O)N[C@H]1COC(=O)c2cc(OC)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C20H24N2O8S/c1-3-4-5-17(24)21-14-8-30-20(28)12-6-11(29-2)7-16(23)13(12)9-31-10-15(19(26)27)22-18(14)25/h3,6-7,14-15,23H,1,4-5,8-10H2,2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyWOPYIZKGGKOIDI-GJZGRUSLSA-N
XLogP0.82
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (CID 67756103) is (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is C=CCCC(=O)N[C@H]1COC(=O)c2cc(OC)cc(O)c2CSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The InChIKey is WOPYIZKGGKOIDI-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-3-4-5-17(24)21-14-8-30-20(28)12-6-11(29-2)7-16(23)13(12)9-31-10-15(19(26)27)22-18(14)25/h3,6-7,14-15,23H,1,4-5,8-10H2,2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is sourced from PubChem (CID 67756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).