(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid

C25H31NO5 — CID 146682890

IUPAC(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)Oc3c(O)c(O)c4nc(C(=O)O)ccc4c3C[C@@H]21
InChIInChI=1S/C25H31NO5/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14-13-6-7-15(22(29)30)26-18(13)19(27)20(28)21(14)31-25/h6-7,16-17,27-28H,5,8-12H2,1-4H3,(H,29,30)/t16-,17+,24-,25+/m1/s1
InChIKeyCHLKINYAFCYULV-USAPXKEJSA-N
MW425.53 g/mol
LogP5.28
Rot. Bonds1

About (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid

(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid (PubChem CID 146682890) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid
PubChem CID146682890
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)Oc3c(O)c(O)c4nc(C(=O)O)ccc4c3C[C@@H]21
InChIInChI=1S/C25H31NO5/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14-13-6-7-15(22(29)30)26-18(13)19(27)20(28)21(14)31-25/h6-7,16-17,27-28H,5,8-12H2,1-4H3,(H,29,30)/t16-,17+,24-,25+/m1/s1
InChIKeyCHLKINYAFCYULV-USAPXKEJSA-N
XLogP5.28
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid?
The IUPAC name of (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid (CID 146682890) is (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid.
What is the SMILES notation for (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid?
The canonical SMILES for (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)Oc3c(O)c(O)c4nc(C(=O)O)ccc4c3C[C@@H]21.
What is the InChIKey of (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid?
The InChIKey is CHLKINYAFCYULV-USAPXKEJSA-N. The full InChI is InChI=1S/C25H31NO5/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14-13-6-7-15(22(29)30)26-18(13)19(27)20(28)21(14)31-25/h6-7,16-17,27-28H,5,8-12H2,1-4H3,(H,29,30)/t16-,17+,24-,25+/m1/s1.
What are the key properties of (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid?
(1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid is sourced from PubChem (CID 146682890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).