(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol

About (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol (PubChem CID 89436220) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
PubChem CID	89436220
Molecular Formula	C31H50O7
Molecular Weight	534.73 g/mol
Exact Mass	534.36
IUPAC Name	(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
SMILES	C[C@@H]1CCOC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@@H]3OCC(O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChI	InChI=1S/C31H50O7/c1-16-9-13-36-24-21(16)28(4)11-12-31-15-30(31)10-8-20(38-26-23(34)22(33)17(32)14-37-26)27(2,3)18(30)6-7-19(31)29(28,5)25(24)35/h16-26,32-35H,6-15H2,1-5H3/t16-,17?,18+,19?,20+,21+,22+,23-,24?,25+,26+,28-,29-,30-,31?/m1/s1
InChIKey	SFXMDYGJSUKAAL-DUNWYPTGSA-N
XLogP	3.26
TPSA	108.61 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol (CID 89436220) is (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol is C[C@@H]1CCOC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@@H]3OCC(O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol?

The InChIKey is SFXMDYGJSUKAAL-DUNWYPTGSA-N. The full InChI is InChI=1S/C31H50O7/c1-16-9-13-36-24-21(16)28(4)11-12-31-15-30(31)10-8-20(38-26-23(34)22(33)17(32)14-37-26)27(2,3)18(30)6-7-19(31)29(28,5)25(24)35/h16-26,32-35H,6-15H2,1-5H3/t16-,17?,18+,19?,20+,21+,22+,23-,24?,25+,26+,28-,29-,30-,31?/m1/s1.

What are the key properties of (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol has a molecular weight of 534.73 g/mol, XLogP of 3.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 89436220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).