(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol

C19H27NO3 — CID 127026653

IUPAC(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol
SMILESC[C@]12CC[C@H]3[C@@H](Cc4noc5c4[C@]3(C)CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H27NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12,14-15,21-22H,3-9H2,1-2H3/t10-,11-,12-,14-,15-,18-,19+/m0/s1
InChIKeyNTHGFRRDOWKNJK-ARADYPFWSA-N
MW317.43 g/mol
LogP3.12
Rot. Bonds

About (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol

(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol (PubChem CID 127026653) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol.

Molecular Properties

Compound Name(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol
PubChem CID127026653
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol
SMILESC[C@]12CC[C@H]3[C@@H](Cc4noc5c4[C@]3(C)CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H27NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12,14-15,21-22H,3-9H2,1-2H3/t10-,11-,12-,14-,15-,18-,19+/m0/s1
InChIKeyNTHGFRRDOWKNJK-ARADYPFWSA-N
XLogP3.12
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol?
The IUPAC name of (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol (CID 127026653) is (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol.
What is the SMILES notation for (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol?
The canonical SMILES for (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol is C[C@]12CC[C@H]3[C@@H](Cc4noc5c4[C@]3(C)CC[C@@H]5O)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol?
The InChIKey is NTHGFRRDOWKNJK-ARADYPFWSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18-7-5-12-10(11(18)3-4-15(18)22)9-13-16-17(23-20-13)14(21)6-8-19(12,16)2/h10-12,14-15,21-22H,3-9H2,1-2H3/t10-,11-,12-,14-,15-,18-,19+/m0/s1.
What are the key properties of (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol?
(1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol has a molecular weight of 317.43 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9S,10R,16S)-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-diene-6,16-diol is sourced from PubChem (CID 127026653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).