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

C27H35NO3 — CID 139588211

IUPAC(1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
SMILESCC=CC=CC[C@@H]1C[C@@H]2C=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/C27H35NO3/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/h4-9,11-16,20-26,29-30H,10,17H2,1-3H3,(H,28,31)/b5-4?,7-6?,11-8+,13-12?,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyUIBDXMJAGQYGAG-RPMFVHBDSA-N
MW421.58 g/mol
LogP4.17
Rot. Bonds3

About (1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one (PubChem CID 139588211) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
PubChem CID139588211
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one
SMILESCC=CC=CC[C@@H]1C[C@@H]2C=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/C27H35NO3/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/h4-9,11-16,20-26,29-30H,10,17H2,1-3H3,(H,28,31)/b5-4?,7-6?,11-8+,13-12?,18-16+,19-9+/t20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyUIBDXMJAGQYGAG-RPMFVHBDSA-N
XLogP4.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one (CID 139588211) is (1S,2E,4E,6R,9R,11R,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-19,20-dihydroxy-2,14-dimethyl-8-azatricyclo[14.4.0.06,11]icosa-2,4,12,14,17-pentaen-7-one is CC=CC=CC[C@@H]1C[C@@H]2C=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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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 UIBDXMJAGQYGAG-RPMFVHBDSA-N. The full InChI is InChI=1S/C27H35NO3/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/h4-9,11-16,20-26,29-30H,10,17H2,1-3H3,(H,28,31)/b5-4?,7-6?,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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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 421.58 g/mol, XLogP of 4.17, 3 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,14E,16R,19R,20S)-9-hexa-2,4-dienyl-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 139588211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).