(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol

C21H29NO4 — CID 50924237

IUPAC(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
SMILESC=CCN1CC[C@@]23CC(O)C(OC)C[C@@H]2[C@@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C21H29NO4/c1-4-8-22-9-7-21-12-16(23)18(26-3)11-14(21)15(22)10-13-5-6-17(25-2)20(24)19(13)21/h4-6,14-16,18,23-24H,1,7-12H2,2-3H3/t14-,15+,16?,18?,21-/m1/s1
InChIKeyKFNCXPSFZMODBC-IVUBAFOSSA-N
MW359.47 g/mol
LogP2.24
Rot. Bonds4

About (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol

(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol (PubChem CID 50924237) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol.

Molecular Properties

Compound Name(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
PubChem CID50924237
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
SMILESC=CCN1CC[C@@]23CC(O)C(OC)C[C@@H]2[C@@H]1Cc1ccc(OC)c(O)c13
InChIInChI=1S/C21H29NO4/c1-4-8-22-9-7-21-12-16(23)18(26-3)11-14(21)15(22)10-13-5-6-17(25-2)20(24)19(13)21/h4-6,14-16,18,23-24H,1,7-12H2,2-3H3/t14-,15+,16?,18?,21-/m1/s1
InChIKeyKFNCXPSFZMODBC-IVUBAFOSSA-N
XLogP2.24
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol with MolForge

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Related Compounds

(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol
CID 71583236
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
(1R)-4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245066
4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245057
(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 22796873
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461
13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 90998086
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol?
The IUPAC name of (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol (CID 50924237) is (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol.
What is the SMILES notation for (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol?
The canonical SMILES for (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol is C=CCN1CC[C@@]23CC(O)C(OC)C[C@@H]2[C@@H]1Cc1ccc(OC)c(O)c13.
What is the InChIKey of (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol?
The InChIKey is KFNCXPSFZMODBC-IVUBAFOSSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-8-22-9-7-21-12-16(23)18(26-3)11-14(21)15(22)10-13-5-6-17(25-2)20(24)19(13)21/h4-6,14-16,18,23-24H,1,7-12H2,2-3H3/t14-,15+,16?,18?,21-/m1/s1.
What are the key properties of (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol?
(1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol has a molecular weight of 359.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-4,12-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol is sourced from PubChem (CID 50924237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).