(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide

C21H28N2O5S2 — CID 54154054

IUPAC(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide
SMILESC=CCNC(=S)[C@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C21H28N2O5S2/c1-4-8-22-20(29)15-12-30-11-14-16(24)10-17(27-3)13(2)19(14)21(26)28-9-6-5-7-18(25)23-15/h4,10,15,24H,1,5-9,11-12H2,2-3H3,(H,22,29)(H,23,25)/t15-/m1/s1
InChIKeyOJUFXWHLOCBQQG-OAHLLOKOSA-N
MW452.60 g/mol
LogP2.87
Rot. Bonds4

About (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide

(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide (PubChem CID 54154054) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide.

Molecular Properties

Compound Name(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide
PubChem CID54154054
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide
SMILESC=CCNC(=S)[C@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1
InChIInChI=1S/C21H28N2O5S2/c1-4-8-22-20(29)15-12-30-11-14-16(24)10-17(27-3)13(2)19(14)21(26)28-9-6-5-7-18(25)23-15/h4,10,15,24H,1,5-9,11-12H2,2-3H3,(H,22,29)(H,23,25)/t15-/m1/s1
InChIKeyOJUFXWHLOCBQQG-OAHLLOKOSA-N
XLogP2.87
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide?
The IUPAC name of (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide (CID 54154054) is (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide.
What is the SMILES notation for (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide?
The canonical SMILES for (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide is C=CCNC(=S)[C@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1.
What is the InChIKey of (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide?
The InChIKey is OJUFXWHLOCBQQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-4-8-22-20(29)15-12-30-11-14-16(24)10-17(27-3)13(2)19(14)21(26)28-9-6-5-7-18(25)23-15/h4,10,15,24H,1,5-9,11-12H2,2-3H3,(H,22,29)(H,23,25)/t15-/m1/s1.
What are the key properties of (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide?
(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide has a molecular weight of 452.60 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide is sourced from PubChem (CID 54154054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).