(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform

C21H26F3NO4 — CID 174602879

IUPAC(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform
SMILESCN1CC[C@@]23c4ccccc4C[C@@H]1[C@]2(O)CCC1(C2OCCO2)O[C@@H]13.FC(F)F
InChIInChI=1S/C20H25NO4.CHF3/c1-21-9-8-18-14-5-3-2-4-13(14)12-15(21)20(18,22)7-6-19(16(18)25-19)17-23-10-11-24-17;2-1(3)4/h2-5,15-17,22H,6-12H2,1H3;1H/t15-,16-,18+,19?,20-;/m1./s1
InChIKeyXOYUCFJWQOSNMX-WEOCIQOSSA-N
MW413.44 g/mol
LogP2.40
Rot. Bonds1

About (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform

(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform (PubChem CID 174602879) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform.

Molecular Properties

Compound Name(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform
PubChem CID174602879
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform
SMILESCN1CC[C@@]23c4ccccc4C[C@@H]1[C@]2(O)CCC1(C2OCCO2)O[C@@H]13.FC(F)F
InChIInChI=1S/C20H25NO4.CHF3/c1-21-9-8-18-14-5-3-2-4-13(14)12-15(21)20(18,22)7-6-19(16(18)25-19)17-23-10-11-24-17;2-1(3)4/h2-5,15-17,22H,6-12H2,1H3;1H/t15-,16-,18+,19?,20-;/m1./s1
InChIKeyXOYUCFJWQOSNMX-WEOCIQOSSA-N
XLogP2.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform with MolForge

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Related Compounds

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CID 126501245
(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3,3',3',9',9'-pentamethylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,6'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a,9-diol
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CID 58111518
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
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(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-(N-methylanilino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 10201389

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform?
The IUPAC name of (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform (CID 174602879) is (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform.
What is the SMILES notation for (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform?
The canonical SMILES for (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform is CN1CC[C@@]23c4ccccc4C[C@@H]1[C@]2(O)CCC1(C2OCCO2)O[C@@H]13.FC(F)F.
What is the InChIKey of (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform?
The InChIKey is XOYUCFJWQOSNMX-WEOCIQOSSA-N. The full InChI is InChI=1S/C20H25NO4.CHF3/c1-21-9-8-18-14-5-3-2-4-13(14)12-15(21)20(18,22)7-6-19(16(18)25-19)17-23-10-11-24-17;2-1(3)4/h2-5,15-17,22H,6-12H2,1H3;1H/t15-,16-,18+,19?,20-;/m1./s1.
What are the key properties of (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform?
(1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform has a molecular weight of 413.44 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,15R)-13-(1,3-dioxolan-2-yl)-18-methyl-14-oxa-18-azapentacyclo[7.6.3.01,10.02,7.013,15]octadeca-2,4,6-trien-10-ol;fluoroform is sourced from PubChem (CID 174602879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).