(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol

C24H37NO7 — CID 10895665

IUPAC(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol
SMILESCOC[C@]12C=N[C@H]3[C@@]4(C5C[C@H]6C(OC)C5[C@](O)(C[C@@H]6OC)[C@@]3(O)C(OC)C14)[C@@H](OC)CC2
InChIInChI=1S/C24H37NO7/c1-28-11-21-7-6-15(30-3)23-13-8-12-14(29-2)9-22(26,16(13)17(12)31-4)24(27,20(23)25-10-21)19(32-5)18(21)23/h10,12-20,26-27H,6-9,11H2,1-5H3/t12-,13?,14+,15+,16?,17?,18?,19?,20+,21+,22-,23+,24-/m1/s1
InChIKeyLEBLQSVMMMFXRC-HVJHDERCSA-N
MW451.56 g/mol
LogP0.67
Rot. Bonds6

About (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol

(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol (PubChem CID 10895665) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol.

Molecular Properties

Compound Name(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol
PubChem CID10895665
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Name(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol
SMILESCOC[C@]12C=N[C@H]3[C@@]4(C5C[C@H]6C(OC)C5[C@](O)(C[C@@H]6OC)[C@@]3(O)C(OC)C14)[C@@H](OC)CC2
InChIInChI=1S/C24H37NO7/c1-28-11-21-7-6-15(30-3)23-13-8-12-14(29-2)9-22(26,16(13)17(12)31-4)24(27,20(23)25-10-21)19(32-5)18(21)23/h10,12-20,26-27H,6-9,11H2,1-5H3/t12-,13?,14+,15+,16?,17?,18?,19?,20+,21+,22-,23+,24-/m1/s1
InChIKeyLEBLQSVMMMFXRC-HVJHDERCSA-N
XLogP0.67
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol?
The IUPAC name of (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol (CID 10895665) is (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol.
What is the SMILES notation for (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol?
The canonical SMILES for (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol is COC[C@]12C=N[C@H]3[C@@]4(C5C[C@H]6C(OC)C5[C@](O)(C[C@@H]6OC)[C@@]3(O)C(OC)C14)[C@@H](OC)CC2.
What is the InChIKey of (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol?
The InChIKey is LEBLQSVMMMFXRC-HVJHDERCSA-N. The full InChI is InChI=1S/C24H37NO7/c1-28-11-21-7-6-15(30-3)23-13-8-12-14(29-2)9-22(26,16(13)17(12)31-4)24(27,20(23)25-10-21)19(32-5)18(21)23/h10,12-20,26-27H,6-9,11H2,1-5H3/t12-,13?,14+,15+,16?,17?,18?,19?,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol?
(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol has a molecular weight of 451.56 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-ene-8,9-diol is sourced from PubChem (CID 10895665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).