(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol

C25H41NO8 — CID 42619757

IUPAC(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol
SMILESCCN1C[C@]2(CO)CCC(OC)C34C1[C@@](O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC
InChIInChI=1S/C25H41NO8/c1-6-26-11-21(12-27)8-7-15(32-3)24-18(21)19(34-5)25(30,20(24)26)23(29)10-14(31-2)13-9-22(24,28)17(23)16(13)33-4/h13-20,27-30H,6-12H2,1-5H3/t13-,14+,15?,16+,17+,18-,19+,20?,21+,22+,23-,24?,25+/m1/s1
InChIKeyOENTVFFHLKZTAK-WVOKXWLFSA-N
MW483.60 g/mol
LogP-0.61
Rot. Bonds6

About (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol

(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol (PubChem CID 42619757) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol
PubChem CID42619757
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Name(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol
SMILESCCN1C[C@]2(CO)CCC(OC)C34C1[C@@](O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC
InChIInChI=1S/C25H41NO8/c1-6-26-11-21(12-27)8-7-15(32-3)24-18(21)19(34-5)25(30,20(24)26)23(29)10-14(31-2)13-9-22(24,28)17(23)16(13)33-4/h13-20,27-30H,6-12H2,1-5H3/t13-,14+,15?,16+,17+,18-,19+,20?,21+,22+,23-,24?,25+/m1/s1
InChIKeyOENTVFFHLKZTAK-WVOKXWLFSA-N
XLogP-0.61
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol?
The IUPAC name of (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol (CID 42619757) is (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol?
The canonical SMILES for (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol is CCN1C[C@]2(CO)CCC(OC)C34C1[C@@](O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC.
What is the InChIKey of (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol?
The InChIKey is OENTVFFHLKZTAK-WVOKXWLFSA-N. The full InChI is InChI=1S/C25H41NO8/c1-6-26-11-21(12-27)8-7-15(32-3)24-18(21)19(34-5)25(30,20(24)26)23(29)10-14(31-2)13-9-22(24,28)17(23)16(13)33-4/h13-20,27-30H,6-12H2,1-5H3/t13-,14+,15?,16+,17+,18-,19+,20?,21+,22+,23-,24?,25+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol?
(2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol has a molecular weight of 483.60 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S,8R,9R,13S,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-2,8,9-triol is sourced from PubChem (CID 42619757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).