(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

C28H35NO4 — CID 162957790

IUPAC(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-22,24-25,31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/t17-,18+,21-,22-,24-,25+,27+,28+/m0/s1
InChIKeyNVBACLQLVNIJSN-KAXKBZLNSA-N
MW449.59 g/mol
LogP3.38
Rot. Bonds2

About (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

(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 (PubChem CID 162957790) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162957790
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-22,24-25,31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/t17-,18+,21-,22-,24-,25+,27+,28+/m0/s1
InChIKeyNVBACLQLVNIJSN-KAXKBZLNSA-N
XLogP3.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
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 (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 with MolForge

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Related Compounds

(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
(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
(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162992476
(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
CID 162866744
16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-18-one
CID 162837809
(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one
CID 162933559
(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 163064462
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,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
(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
[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
CID 170989357
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is NVBACLQLVNIJSN-KAXKBZLNSA-N. The full InChI is InChI=1S/C28H35NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-22,24-25,31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/t17-,18+,21-,22-,24-,25+,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.59 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162957790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).