(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol

C24H39NO5 — CID 176643654

IUPAC(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
SMILESCCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](OC)(C[C@@H]6OC)C(CC23)[C@@H]14
InChIInChI=1S/C24H39NO5/c1-5-25-11-22(12-26)7-6-18(29-3)24-14-8-13-16(28-2)10-23(30-4,19(14)20(13)27)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14?,15?,16+,17?,18+,19?,20?,21-,22+,23+,24-/m1/s1
InChIKeyPNDCQVOXNINPLA-ZWNQKIRDSA-N
MW421.58 g/mol
LogP1.53
Rot. Bonds5

About (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol

(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol (PubChem CID 176643654) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol.

Molecular Properties

Compound Name(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
PubChem CID176643654
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
SMILESCCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](OC)(C[C@@H]6OC)C(CC23)[C@@H]14
InChIInChI=1S/C24H39NO5/c1-5-25-11-22(12-26)7-6-18(29-3)24-14-8-13-16(28-2)10-23(30-4,19(14)20(13)27)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14?,15?,16+,17?,18+,19?,20?,21-,22+,23+,24-/m1/s1
InChIKeyPNDCQVOXNINPLA-ZWNQKIRDSA-N
XLogP1.53
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol with MolForge

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Related Compounds

(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 162985256
8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 15628248
(2R,4S,5S)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 162420180
[(1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162937318
[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
(1S,2R,3S,5S,8R,13S,17S)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
CID 129316748
(1S,2S,3S,4S,5R,6R,8S,9R,10R,13R,16R,17R,18R)-11-ethyl-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,16,18-triol
CID 163106752
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
CID 131880018
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
CID 101428706
(1S,2R,3R,4S,5R,6R,8S,9S,10R,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 102007325
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;perchloric acid
CID 52993961
(1S,2R,3R,4S,5R,6S,8R,9R,10S,13R,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162944121

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol?
The IUPAC name of (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol (CID 176643654) is (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol.
What is the SMILES notation for (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol?
The canonical SMILES for (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol is CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34C5C[C@H]6C(O)C5[C@](OC)(C[C@@H]6OC)C(CC23)[C@@H]14.
What is the InChIKey of (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol?
The InChIKey is PNDCQVOXNINPLA-ZWNQKIRDSA-N. The full InChI is InChI=1S/C24H39NO5/c1-5-25-11-22(12-26)7-6-18(29-3)24-14-8-13-16(28-2)10-23(30-4,19(14)20(13)27)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14?,15?,16+,17?,18+,19?,20?,21-,22+,23+,24-/m1/s1.
What are the key properties of (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol?
(1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol has a molecular weight of 421.58 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S,8S,10R,13S,16S)-11-ethyl-13-(hydroxymethyl)-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol is sourced from PubChem (CID 176643654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).