(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol

C24H39NO7 — CID 25199665

IUPAC(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
SMILESCCN1C[C@]2(COC)CCC(O)C34C1C(C(OC)[C@@H]32)[C@]1(O)[C@@H]2[C@H]4CC([C@@H](OC)[C@@H]1O)[C@@H]2O
InChIInChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19-,20?,21+,22+,23?,24-/m1/s1
InChIKeyFPECZWKKKKZPPP-YEPNDZOOSA-N
MW453.58 g/mol
LogP-0.53
Rot. Bonds5

About (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol

(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol (PubChem CID 25199665) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
PubChem CID25199665
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol
SMILESCCN1C[C@]2(COC)CCC(O)C34C1C(C(OC)[C@@H]32)[C@]1(O)[C@@H]2[C@H]4CC([C@@H](OC)[C@@H]1O)[C@@H]2O
InChIInChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19-,20?,21+,22+,23?,24-/m1/s1
InChIKeyFPECZWKKKKZPPP-YEPNDZOOSA-N
XLogP-0.53
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol?
The IUPAC name of (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol (CID 25199665) is (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol.
What is the SMILES notation for (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol?
The canonical SMILES for (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol is CCN1C[C@]2(COC)CCC(O)C34C1C(C(OC)[C@@H]32)[C@]1(O)[C@@H]2[C@H]4CC([C@@H](OC)[C@@H]1O)[C@@H]2O.
What is the InChIKey of (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol?
The InChIKey is FPECZWKKKKZPPP-YEPNDZOOSA-N. The full InChI is InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19-,20?,21+,22+,23?,24-/m1/s1.
What are the key properties of (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol?
(2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol has a molecular weight of 453.58 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R,7S,8R,13S,17R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol is sourced from PubChem (CID 25199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).