[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium

C26H34N2O2 — CID 163163403

IUPAC[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium
SMILESC=C[C@@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1([NH2+][CH2-])[C@H]1O[C@H]1C5(C)C
InChIInChI=1S/C26H34N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,7,12-13,27H2,2-6H3/t16-,20-,21+,24+,25-,26+/m1/s1
InChIKeyRUKFALAWYFVSFY-LJCLWVHTSA-N
MW406.57 g/mol
LogP3.40
Rot. Bonds2

About [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium

[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium (PubChem CID 163163403) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium
PubChem CID163163403
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium
SMILESC=C[C@@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1([NH2+][CH2-])[C@H]1O[C@H]1C5(C)C
InChIInChI=1S/C26H34N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,7,12-13,27H2,2-6H3/t16-,20-,21+,24+,25-,26+/m1/s1
InChIKeyRUKFALAWYFVSFY-LJCLWVHTSA-N
XLogP3.40
TPSA65.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium with MolForge

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Related Compounds

3-chloro-4-ethenyl-4,9,9,20,20-pentamethyl-5-(methylideneamino)-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol
CID 162910724
(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile
CID 171357416
(1S,4S,5S,6S,8R,18S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-diol
CID 139583760
[4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163132944
[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163172735
[(2R,3R,4S,7R)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methylazanide
CID 163172740
N-[(2S,3R,4R,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
CID 10063773
(1R,12R,13R,16S,17S,18R)-17-ethenyl-1,13,17-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 101253755
(2S,3S,4R,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
CID 71768290
(12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol
CID 162419889
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
CID 163133966
9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
CID 72786072

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium?
The IUPAC name of [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium (CID 163163403) is [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium.
What is the SMILES notation for [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium?
The canonical SMILES for [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium is C=C[C@@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1([NH2+][CH2-])[C@H]1O[C@H]1C5(C)C.
What is the InChIKey of [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium?
The InChIKey is RUKFALAWYFVSFY-LJCLWVHTSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,7,12-13,27H2,2-6H3/t16-,20-,21+,24+,25-,26+/m1/s1.
What are the key properties of [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium?
[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium has a molecular weight of 406.57 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium is sourced from PubChem (CID 163163403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).