(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione

C24H35NO4 — CID 56838930

IUPAC(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
SMILESCC1=C[C@@H]2[C@@H]3[C@H](CC(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@H]1O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21-,23+,24-/m1/s1
InChIKeyAQZDMONQDXTWHN-WVQOHNCUSA-N
MW401.55 g/mol
LogP2.86
Rot. Bonds2

About (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione

(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione (PubChem CID 56838930) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione.

Molecular Properties

Compound Name(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
PubChem CID56838930
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
SMILESCC1=C[C@@H]2[C@@H]3[C@H](CC(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@H]1O[C@@]3(C)CC[C@H]1O
InChIInChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21-,23+,24-/m1/s1
InChIKeyAQZDMONQDXTWHN-WVQOHNCUSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione?
The IUPAC name of (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione (CID 56838930) is (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione.
What is the SMILES notation for (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione?
The canonical SMILES for (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione is CC1=C[C@@H]2[C@@H]3[C@H](CC(=O)[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@H]1O[C@@]3(C)CC[C@H]1O.
What is the InChIKey of (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione?
The InChIKey is AQZDMONQDXTWHN-WVQOHNCUSA-N. The full InChI is InChI=1S/C24H35NO4/c1-11(2)8-16-19-13(4)12(3)9-15-20-14(10-18(27)24(15,19)22(28)25-16)21-17(26)6-7-23(20,5)29-21/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21-,23+,24-/m1/s1.
What are the key properties of (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione?
(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione has a molecular weight of 401.55 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione is sourced from PubChem (CID 56838930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).