cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium

C24H36NO5+ — CID 71098356

IUPACcyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium
SMILESCCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3C2[C@]1(O)[C@H]([N+](C)(CC)CC1CC1)C4
InChIInChI=1S/C24H35NO5/c1-4-10-29-19-12-17(27)23-21-20-15(8-9-16(26)22(20)30-23)11-18(24(19,21)28)25(3,5-2)13-14-6-7-14/h8-9,14,17-19,21,23,27-28H,4-7,10-13H2,1-3H3/p+1/t17-,18-,19?,21?,23+,24+,25?/m1/s1
InChIKeyDPGIQTQAOIIAKQ-YUJBPIOISA-O
MW418.55 g/mol
LogP2.33
Rot. Bonds7

About cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium

cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium (PubChem CID 71098356) has the molecular formula C24H36NO5+ and a molecular weight of 418.55 g/mol. Its IUPAC name is cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium.

Molecular Properties

Compound Namecyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium
PubChem CID71098356
Molecular FormulaC24H36NO5+
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Namecyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium
SMILESCCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3C2[C@]1(O)[C@H]([N+](C)(CC)CC1CC1)C4
InChIInChI=1S/C24H35NO5/c1-4-10-29-19-12-17(27)23-21-20-15(8-9-16(26)22(20)30-23)11-18(24(19,21)28)25(3,5-2)13-14-6-7-14/h8-9,14,17-19,21,23,27-28H,4-7,10-13H2,1-3H3/p+1/t17-,18-,19?,21?,23+,24+,25?/m1/s1
InChIKeyDPGIQTQAOIIAKQ-YUJBPIOISA-O
XLogP2.33
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R)-N-(cyclopropylmethyl)-N-ethyl-11-hydroxy-2-oxo-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-amine oxide
CID 89265122
(3R,4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-5-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol;2,2,2-trifluoroacetate
CID 68957811
cyclopropylmethyl-ethyl-[(1R,5S,6R,14S)-5-hydroxy-14-methyl-11-nitroso-2-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]-methylazanium
CID 129215147
(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 68805480
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 59808645
(R)-[(1S,2R,11R,12R,13R)-7-carbamoyl-13-(2-hydroxy-3,3-dimethylbutan-2-yl)-12-methoxy-17-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-2-yl]-(cyclopropylmethyl)-methyl-propylazanium
CID 71029181
(6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-5-(2-methylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71012336
2-[[(1S,5S,6R)-6-[cyclopropylmethyl(ethyl)amino]-11-hydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-yl]oxy]acetic acid
CID 70962577
(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
CID 90169343
2-amino-11-methoxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 123198433
(1R,5R,6R,14S)-3,4,5,11-tetrahydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 90169304

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium?
The IUPAC name of cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium (CID 71098356) is cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium.
What is the SMILES notation for cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium?
The canonical SMILES for cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium is CCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3C2[C@]1(O)[C@H]([N+](C)(CC)CC1CC1)C4.
What is the InChIKey of cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium?
The InChIKey is DPGIQTQAOIIAKQ-YUJBPIOISA-O. The full InChI is InChI=1S/C24H35NO5/c1-4-10-29-19-12-17(27)23-21-20-15(8-9-16(26)22(20)30-23)11-18(24(19,21)28)25(3,5-2)13-14-6-7-14/h8-9,14,17-19,21,23,27-28H,4-7,10-13H2,1-3H3/p+1/t17-,18-,19?,21?,23+,24+,25?/m1/s1.
What are the key properties of cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium?
cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium has a molecular weight of 418.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-ethyl-methyl-[(1R,2R,5S,6R)-2,5,11-trihydroxy-4-propoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]azanium is sourced from PubChem (CID 71098356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).