(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol

C24H39NO7 — CID 122209057

IUPAC(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O
InChIInChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-14(26)24-19(21)17(32-4)15(20(24)25)22(28)9-13(31-3)12-8-23(24,29)18(22)16(12)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyCOLAMBKEZAEWGO-ZHBNVBJGSA-N
MW453.58 g/mol
LogP-0.38
Rot. Bonds5

About (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol

(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol (PubChem CID 122209057) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
PubChem CID122209057
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O
InChIInChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-14(26)24-19(21)17(32-4)15(20(24)25)22(28)9-13(31-3)12-8-23(24,29)18(22)16(12)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyCOLAMBKEZAEWGO-ZHBNVBJGSA-N
XLogP-0.38
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 ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The IUPAC name of (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol (CID 122209057) is (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol.
What is the SMILES notation for (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The canonical SMILES for (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol is CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O.
What is the InChIKey of (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
The InChIKey is COLAMBKEZAEWGO-ZHBNVBJGSA-N. The full InChI is InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-14(26)24-19(21)17(32-4)15(20(24)25)22(28)9-13(31-3)12-8-23(24,29)18(22)16(12)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol?
(1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol has a molecular weight of 453.58 g/mol, XLogP of -0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5S,6S,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol is sourced from PubChem (CID 122209057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).