(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone

C31H43NO8 — CID 71066115

IUPAC(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
SMILESCCC[C@]12C[C@@H](CO1)C(=O)[C@H](COCc1ccccc1)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C2
InChIInChI=1S/C31H43NO8/c1-6-13-31-14-19(3)25(33)20(4)28(35)39-24(7-2)30(5)27(32-29(36)40-30)23(26(34)22(15-31)17-38-31)18-37-16-21-11-9-8-10-12-21/h8-12,19-20,22-24,27H,6-7,13-18H2,1-5H3,(H,32,36)/t19-,20-,22+,23+,24-,27-,30-,31+/m1/s1
InChIKeyWLHVWVITARVTQQ-DACVDBIQSA-N
MW557.68 g/mol
LogP4.40
Rot. Bonds7

About (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone

(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone (PubChem CID 71066115) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone.

Molecular Properties

Compound Name(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
PubChem CID71066115
Molecular FormulaC31H43NO8
Molecular Weight557.68 g/mol
Exact Mass557.30
IUPAC Name(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
SMILESCCC[C@]12C[C@@H](CO1)C(=O)[C@H](COCc1ccccc1)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C2
InChIInChI=1S/C31H43NO8/c1-6-13-31-14-19(3)25(33)20(4)28(35)39-24(7-2)30(5)27(32-29(36)40-30)23(26(34)22(15-31)17-38-31)18-37-16-21-11-9-8-10-12-21/h8-12,19-20,22-24,27H,6-7,13-18H2,1-5H3,(H,32,36)/t19-,20-,22+,23+,24-,27-,30-,31+/m1/s1
InChIKeyWLHVWVITARVTQQ-DACVDBIQSA-N
XLogP4.40
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone 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,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The IUPAC name of (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone (CID 71066115) is (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone.
What is the SMILES notation for (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The canonical SMILES for (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone is CCC[C@]12C[C@@H](CO1)C(=O)[C@H](COCc1ccccc1)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C2.
What is the InChIKey of (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The InChIKey is WLHVWVITARVTQQ-DACVDBIQSA-N. The full InChI is InChI=1S/C31H43NO8/c1-6-13-31-14-19(3)25(33)20(4)28(35)39-24(7-2)30(5)27(32-29(36)40-30)23(26(34)22(15-31)17-38-31)18-37-16-21-11-9-8-10-12-21/h8-12,19-20,22-24,27H,6-7,13-18H2,1-5H3,(H,32,36)/t19-,20-,22+,23+,24-,27-,30-,31+/m1/s1.
What are the key properties of (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
(1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone has a molecular weight of 557.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,8S,9R,12R,14R,16S)-9-ethyl-8,12,14-trimethyl-3-(phenylmethoxymethyl)-16-propyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone is sourced from PubChem (CID 71066115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).