(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol

C21H30NO4+ — CID 44658067

IUPAC(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
SMILESCOc1cc2c3c4c1O[C@]1(OC)CC4(CC[C@@H]1O)CC[C@@H]3[N+](C)(C)CC2
InChIInChI=1S/C21H30NO4/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19/h11,14,16,23H,5-10,12H2,1-4H3/q+1/t14-,16-,20?,21+/m0/s1
InChIKeyKJXIOZWUBJODKB-UWVQVXCOSA-N
MW360.47 g/mol
LogP2.68
Rot. Bonds2

About (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol

(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol (PubChem CID 44658067) has the molecular formula C21H30NO4+ and a molecular weight of 360.47 g/mol. Its IUPAC name is (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol.

Molecular Properties

Compound Name(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
PubChem CID44658067
Molecular FormulaC21H30NO4+
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
SMILESCOc1cc2c3c4c1O[C@]1(OC)CC4(CC[C@@H]1O)CC[C@@H]3[N+](C)(C)CC2
InChIInChI=1S/C21H30NO4/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19/h11,14,16,23H,5-10,12H2,1-4H3/q+1/t14-,16-,20?,21+/m0/s1
InChIKeyKJXIOZWUBJODKB-UWVQVXCOSA-N
XLogP2.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol with MolForge

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Related Compounds

5,8-dimethoxy-13-methyl-13-oxido-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol
CID 163192274
(1S,4S,13S,14S)-10,13-dimethoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-trien-14-ol
CID 138984579
(1R,4R,13S,14S)-13-methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol
CID 162907796
(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
CID 15694680
(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol chloride
CID 23149
(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
CID 5321916
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
6,9-dimethoxy-14-methyl-7-oxa-14-azoniapentacyclo[9.6.2.01,6.08,18.015,19]nonadeca-8,10,18-trien-4-one
CID 23271942
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine
CID 174978679

Frequently Asked Questions

What is the IUPAC name of (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol?
The IUPAC name of (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol (CID 44658067) is (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol.
What is the SMILES notation for (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol?
The canonical SMILES for (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol is COc1cc2c3c4c1O[C@]1(OC)CC4(CC[C@@H]1O)CC[C@@H]3[N+](C)(C)CC2.
What is the InChIKey of (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol?
The InChIKey is KJXIOZWUBJODKB-UWVQVXCOSA-N. The full InChI is InChI=1S/C21H30NO4/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19/h11,14,16,23H,5-10,12H2,1-4H3/q+1/t14-,16-,20?,21+/m0/s1.
What are the key properties of (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol?
(4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol has a molecular weight of 360.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,14S)-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azoniapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-trien-4-ol is sourced from PubChem (CID 44658067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).