(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

About (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (PubChem CID 177423150) has the molecular formula C35H54O8 and a molecular weight of 602.81 g/mol. Its IUPAC name is (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name	(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
PubChem CID	177423150
Molecular Formula	C35H54O8
Molecular Weight	602.81 g/mol
Exact Mass	602.38
IUPAC Name	(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILES	CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@]6(C)CC[C@]5(C(=O)O)C6C[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI	InChI=1S/C35H54O8/c1-30(2)21-9-12-33(5)22(32(21,4)11-10-24(30)43-28-27(39)26(38)25(37)20(17-36)42-28)8-7-18-19-15-31(3)13-14-35(19,29(40)41)23(31)16-34(18,33)6/h7,19-28,36-39H,8-17H2,1-6H3,(H,40,41)/t19-,20+,21-,22+,23?,24-,25+,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1
InChIKey	AQIZHFWJYZKGNB-CYVLNJTGSA-N
XLogP	4.28
TPSA	136.68 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?

The IUPAC name of (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (CID 177423150) is (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.

What is the SMILES notation for (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?

The canonical SMILES for (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@]6(C)CC[C@]5(C(=O)O)C6C[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?

The InChIKey is AQIZHFWJYZKGNB-CYVLNJTGSA-N. The full InChI is InChI=1S/C35H54O8/c1-30(2)21-9-12-33(5)22(32(21,4)11-10-24(30)43-28-27(39)26(38)25(37)20(17-36)42-28)8-7-18-19-15-31(3)13-14-35(19,29(40)41)23(31)16-34(18,33)6/h7,19-28,36-39H,8-17H2,1-6H3,(H,40,41)/t19-,20+,21-,22+,23?,24-,25+,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1.

What are the key properties of (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?

(1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid has a molecular weight of 602.81 g/mol, XLogP of 4.28, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,8S,10S,14R,15R,18S,20R)-1,2,8,15,19,19-hexamethyl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is sourced from PubChem (CID 177423150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).