(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

C25H33ClN2O5S — CID 139458179

IUPAC(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(C)CSCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C25H33ClN2O5S/c1-16-7-5-6-8-25(31)13-19(33-24(30)27-25)15-34-14-17(2)10-22(29)28(3)20-11-18(9-16)12-21(32-4)23(20)26/h5-7,11-12,17,19,31H,8-10,13-15H2,1-4H3,(H,27,30)/b6-5+,16-7+/t17?,19?,25-/m1/s1
InChIKeyQLNWJOJYOFBHMR-PVMSDOCUSA-N
MW509.07 g/mol
LogP4.71
Rot. Bonds1

About (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (PubChem CID 139458179) has the molecular formula C25H33ClN2O5S and a molecular weight of 509.07 g/mol. Its IUPAC name is (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.

Molecular Properties

Compound Name(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
PubChem CID139458179
Molecular FormulaC25H33ClN2O5S
Molecular Weight509.07 g/mol
Exact Mass508.18
IUPAC Name(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(C)CSCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
InChIInChI=1S/C25H33ClN2O5S/c1-16-7-5-6-8-25(31)13-19(33-24(30)27-25)15-34-14-17(2)10-22(29)28(3)20-11-18(9-16)12-21(32-4)23(20)26/h5-7,11-12,17,19,31H,8-10,13-15H2,1-4H3,(H,27,30)/b6-5+,16-7+/t17?,19?,25-/m1/s1
InChIKeyQLNWJOJYOFBHMR-PVMSDOCUSA-N
XLogP4.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The IUPAC name of (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (CID 139458179) is (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.
What is the SMILES notation for (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The canonical SMILES for (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC(C)CSCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.
What is the InChIKey of (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The InChIKey is QLNWJOJYOFBHMR-PVMSDOCUSA-N. The full InChI is InChI=1S/C25H33ClN2O5S/c1-16-7-5-6-8-25(31)13-19(33-24(30)27-25)15-34-14-17(2)10-22(29)28(3)20-11-18(9-16)12-21(32-4)23(20)26/h5-7,11-12,17,19,31H,8-10,13-15H2,1-4H3,(H,27,30)/b6-5+,16-7+/t17?,19?,25-/m1/s1.
What are the key properties of (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
(3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione has a molecular weight of 509.07 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8R)-21-chloro-8-hydroxy-22-methoxy-3,16,19-trimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is sourced from PubChem (CID 139458179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).