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

C28H47NO7 — CID 11973254

IUPAC(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@](OC)([C@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C28H47NO7/c1-9-29-14-25(15-30-2)11-10-19(32-4)27-17-12-16-18(31-3)13-26(35-7,20(17)21(16)33-5)28(36-8,24(27)29)23(34-6)22(25)27/h16-24H,9-15H2,1-8H3/t16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyMHWWCILKLVKDNY-BHKLHCDXSA-N
MW509.68 g/mol
LogP2.23
Rot. Bonds9

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

(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane (PubChem CID 11973254) has the molecular formula C28H47NO7 and a molecular weight of 509.68 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane
PubChem CID11973254
Molecular FormulaC28H47NO7
Molecular Weight509.68 g/mol
Exact Mass509.34
IUPAC Name(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@](OC)([C@H]13)[C@@H](OC)[C@H]24
InChIInChI=1S/C28H47NO7/c1-9-29-14-25(15-30-2)11-10-19(32-4)27-17-12-16-18(31-3)13-26(35-7,20(17)21(16)33-5)28(36-8,24(27)29)23(34-6)22(25)27/h16-24H,9-15H2,1-8H3/t16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28-/m1/s1
InChIKeyMHWWCILKLVKDNY-BHKLHCDXSA-N
XLogP2.23
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane?
The IUPAC name of (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane (CID 11973254) is (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane.
What is the SMILES notation for (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane?
The canonical SMILES for (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane is CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@](OC)([C@H]13)[C@@H](OC)[C@H]24.
What is the InChIKey of (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane?
The InChIKey is MHWWCILKLVKDNY-BHKLHCDXSA-N. The full InChI is InChI=1S/C28H47NO7/c1-9-29-14-25(15-30-2)11-10-19(32-4)27-17-12-16-18(31-3)13-26(35-7,20(17)21(16)33-5)28(36-8,24(27)29)23(34-6)22(25)27/h16-24H,9-15H2,1-8H3/t16-,17-,18+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane?
(1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane has a molecular weight of 509.68 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R,6S,8R,9S,10R,13S,16S,17R,18S)-11-ethyl-4,6,8,9,16,18-hexamethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane is sourced from PubChem (CID 11973254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).