(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one

C25H32N2O5 — CID 159352234

IUPAC(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
SMILESCc1cc2c(ncn2C)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C25H32N2O5/c1-14-10-11-19(28)23-20(31-25(4,5)32-23)9-7-8-17-21(24(29)30-16(14)3)15(2)12-18-22(17)26-13-27(18)6/h7-8,10-14,16,19-20,23,28H,9H2,1-6H3/b8-7?,11-10-/t14-,16+,19?,20+,23-/m1/s1
InChIKeySAUJUBHTOFJEHU-QNIJGENASA-N
MW440.54 g/mol
LogP3.92
Rot. Bonds

About (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one

(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one (PubChem CID 159352234) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one.

Molecular Properties

Compound Name(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
PubChem CID159352234
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
SMILESCc1cc2c(ncn2C)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C25H32N2O5/c1-14-10-11-19(28)23-20(31-25(4,5)32-23)9-7-8-17-21(24(29)30-16(14)3)15(2)12-18-22(17)26-13-27(18)6/h7-8,10-14,16,19-20,23,28H,9H2,1-6H3/b8-7?,11-10-/t14-,16+,19?,20+,23-/m1/s1
InChIKeySAUJUBHTOFJEHU-QNIJGENASA-N
XLogP3.92
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one?
The IUPAC name of (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one (CID 159352234) is (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one.
What is the SMILES notation for (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one?
The canonical SMILES for (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one is Cc1cc2c(ncn2C)c2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one?
The InChIKey is SAUJUBHTOFJEHU-QNIJGENASA-N. The full InChI is InChI=1S/C25H32N2O5/c1-14-10-11-19(28)23-20(31-25(4,5)32-23)9-7-8-17-21(24(29)30-16(14)3)15(2)12-18-22(17)26-13-27(18)6/h7-8,10-14,16,19-20,23,28H,9H2,1-6H3/b8-7?,11-10-/t14-,16+,19?,20+,23-/m1/s1.
What are the key properties of (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one?
(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one has a molecular weight of 440.54 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one is sourced from PubChem (CID 159352234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).