(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

C41H64O14 — CID 45270111

IUPAC(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC[C@]14C
InChIInChI=1S/C41H64O14/c1-35(2)11-13-40-14-12-39(6)38(5)10-7-21-36(3,30(38)29-31(53-29)41(39,22(40)15-35)55-34(40)49)9-8-23(37(21,4)18-43)52-33-28(24(45)19(44)17-50-33)54-32-27(48)26(47)25(46)20(16-42)51-32/h19-33,42-48H,7-18H2,1-6H3/t19-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,36-,37-,38+,39-,40-,41+/m0/s1
InChIKeyGFYIXACGDHOCTI-ZGOREHMFSA-N
MW780.95 g/mol
LogP1.16
Rot. Bonds6

About (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (PubChem CID 45270111) has the molecular formula C41H64O14 and a molecular weight of 780.95 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID45270111
Molecular FormulaC41H64O14
Molecular Weight780.95 g/mol
Exact Mass780.43
IUPAC Name(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC[C@]14C
InChIInChI=1S/C41H64O14/c1-35(2)11-13-40-14-12-39(6)38(5)10-7-21-36(3,30(38)29-31(53-29)41(39,22(40)15-35)55-34(40)49)9-8-23(37(21,4)18-43)52-33-28(24(45)19(44)17-50-33)54-32-27(48)26(47)25(46)20(16-42)51-32/h19-33,42-48H,7-18H2,1-6H3/t19-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,36-,37-,38+,39-,40-,41+/m0/s1
InChIKeyGFYIXACGDHOCTI-ZGOREHMFSA-N
XLogP1.16
TPSA217.36 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 51.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The IUPAC name of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (CID 45270111) is (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.
What is the SMILES notation for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The canonical SMILES for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@](C)(CO)[C@@H]2CC[C@]14C.
What is the InChIKey of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The InChIKey is GFYIXACGDHOCTI-ZGOREHMFSA-N. The full InChI is InChI=1S/C41H64O14/c1-35(2)11-13-40-14-12-39(6)38(5)10-7-21-36(3,30(38)29-31(53-29)41(39,22(40)15-35)55-34(40)49)9-8-23(37(21,4)18-43)52-33-28(24(45)19(44)17-50-33)54-32-27(48)26(47)25(46)20(16-42)51-32/h19-33,42-48H,7-18H2,1-6H3/t19-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,36-,37-,38+,39-,40-,41+/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one has a molecular weight of 780.95 g/mol, XLogP of 1.16, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is sourced from PubChem (CID 45270111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).