(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-diol

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-diol

(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-diol (PubChem CID 89436018) has the molecular formula C31H50O6 and a molecular weight of 518.74 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-diol.

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-diol
PubChem CID	89436018
Molecular Formula	C31H50O6
Molecular Weight	518.74 g/mol
Exact Mass	518.36
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-diol
SMILES	C[C@@H]1CCOC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@@H]3OCC[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChI	InChI=1S/C31H50O6/c1-17-9-14-35-24-22(17)28(4)12-13-31-16-30(31)11-8-21(37-26-23(33)18(32)10-15-36-26)27(2,3)19(30)6-7-20(31)29(28,5)25(24)34/h17-26,32-34H,6-16H2,1-5H3/t17-,18+,19+,20?,21+,22+,23-,24?,25+,26+,28-,29-,30-,31?/m1/s1
InChIKey	XUBAHZWLKAEUMP-BPBWQGSDSA-N
XLogP	4.28
TPSA	88.38 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-diol?

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-diol (CID 89436018) 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-diol.

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-diol?

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-diol is C[C@@H]1CCOC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O[C@@H]3OCC[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-diol?

The InChIKey is XUBAHZWLKAEUMP-BPBWQGSDSA-N. The full InChI is InChI=1S/C31H50O6/c1-17-9-14-35-24-22(17)28(4)12-13-31-16-30(31)11-8-21(37-26-23(33)18(32)10-15-36-26)27(2,3)19(30)6-7-20(31)29(28,5)25(24)34/h17-26,32-34H,6-16H2,1-5H3/t17-,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-diol?

(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-diol has a molecular weight of 518.74 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 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-diol is sourced from PubChem (CID 89436018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).