(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

C29H35NO5 — CID 162991382

IUPAC(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
SMILESC=C1[C@@H](O)[C@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C
InChIInChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23-,24+,26+,27-,29-/m1/s1
InChIKeyZMAODHOXRBLOQO-HSJDNWGESA-N
MW477.60 g/mol
LogP3.70
Rot. Bonds2

About (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione (PubChem CID 162991382) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione.

Molecular Properties

Compound Name(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
PubChem CID162991382
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
SMILESC=C1[C@@H](O)[C@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C
InChIInChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23-,24+,26+,27-,29-/m1/s1
InChIKeyZMAODHOXRBLOQO-HSJDNWGESA-N
XLogP3.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione with MolForge

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Related Compounds

(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
CID 162991383
(1S,4E,12E,14S,15S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 24884072
19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 2919
(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 170990743
(1S,4Z,8S,9R,10S,11S,17R,19E,22S,24S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide
CID 52915064
[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate
CID 165430404
(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione
CID 156583078
(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde
CID 152772097
19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 162828862
(1R,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162982058
(1R,5S,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162957790
(1R,4R,5S,7S,11R,12S,14R,15R,16S)-16-benzyl-4,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,18-dione
CID 162926447

Frequently Asked Questions

What is the IUPAC name of (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The IUPAC name of (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione (CID 162991382) is (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione.
What is the SMILES notation for (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The canonical SMILES for (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione is C=C1[C@@H](O)[C@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C.
What is the InChIKey of (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The InChIKey is ZMAODHOXRBLOQO-HSJDNWGESA-N. The full InChI is InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23-,24+,26+,27-,29-/m1/s1.
What are the key properties of (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
(1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione has a molecular weight of 477.60 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,14R,15S,17R,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione is sourced from PubChem (CID 162991382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).