(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one

C27H37NO3 — CID 134153621

IUPAC(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
SMILESCCC/C=C/C[C@@H]1C[C@@H]2/C=C/C(C)=C/[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3/C(C)=C/C=C/[C@H]2C(=O)N1
InChIInChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/b7-6+,11-8+,13-12+,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyFNHBTFMUTRPDSA-CAZALVFNSA-N
MW423.60 g/mol
LogP4.40
Rot. Bonds4

About (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one

(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one (PubChem CID 134153621) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one.

Molecular Properties

Compound Name(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
PubChem CID134153621
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
SMILESCCC/C=C/C[C@@H]1C[C@@H]2/C=C/C(C)=C/[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3/C(C)=C/C=C/[C@H]2C(=O)N1
InChIInChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/b7-6+,11-8+,13-12+,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyFNHBTFMUTRPDSA-CAZALVFNSA-N
XLogP4.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one?
The IUPAC name of (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one (CID 134153621) is (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one.
What is the SMILES notation for (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one?
The canonical SMILES for (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one is CCC/C=C/C[C@@H]1C[C@@H]2/C=C/C(C)=C/[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3/C(C)=C/C=C/[C@H]2C(=O)N1.
What is the InChIKey of (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one?
The InChIKey is FNHBTFMUTRPDSA-CAZALVFNSA-N. The full InChI is InChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/b7-6+,11-8+,13-12+,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one?
(1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one has a molecular weight of 423.60 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4E,6R,9R,11R,12E,14E,16R,19R,20S)-9-[(E)-hex-2-enyl]-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one is sourced from PubChem (CID 134153621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).