(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

C25H41NO9 — CID 18397870

IUPAC(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCCN1C[C@@]2(COC)C3C(OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)C(O)C1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIInChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16?,17?,18?,19?,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeySQMGCPHFHQGPIF-JAZAOHLESA-N
MW499.60 g/mol
LogP-1.79
Rot. Bonds6

About (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (PubChem CID 18397870) has the molecular formula C25H41NO9 and a molecular weight of 499.60 g/mol. Its IUPAC name is (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.

Molecular Properties

Compound Name(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
PubChem CID18397870
Molecular FormulaC25H41NO9
Molecular Weight499.60 g/mol
Exact Mass499.28
IUPAC Name(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCCN1C[C@@]2(COC)C3C(OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)C(O)C1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIInChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16?,17?,18?,19?,20+,21+,22+,23-,24+,25-/m1/s1
InChIKeySQMGCPHFHQGPIF-JAZAOHLESA-N
XLogP-1.79
TPSA141.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The IUPAC name of (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (CID 18397870) is (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.
What is the SMILES notation for (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The canonical SMILES for (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is CCN1C[C@@]2(COC)C3C(OC)[C@H]4C1[C@@]3(C1C[C@@]3(O)C(O)C1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O.
What is the InChIKey of (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The InChIKey is SQMGCPHFHQGPIF-JAZAOHLESA-N. The full InChI is InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16?,17?,18?,19?,20+,21+,22+,23-,24+,25-/m1/s1.
What are the key properties of (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
(1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol has a molecular weight of 499.60 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S,8R,9R,13R,14R,16S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is sourced from PubChem (CID 18397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).