benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate

C42H60O7 — CID 144854090

IUPACbenzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6O)[C@]6(C)CC65CC[C@]43C)C2C1
InChIInChI=1S/C42H60O7/c1-36(2)16-19-41(35(46)48-23-26-10-8-7-9-11-26)20-17-37(3)27(28(41)22-36)12-13-30-38(37,4)18-21-42-25-40(42,6)31(14-15-39(30,42)5)49-34-33(45)32(44)29(43)24-47-34/h7-12,28-34,43-45H,13-25H2,1-6H3/t28?,29?,30?,31-,32?,33?,34?,37+,38+,39+,40-,41-,42?/m0/s1
InChIKeyVAHNYAIQHBJZQG-GZVIDPDFSA-N
MW676.94 g/mol
LogP7.11
Rot. Bonds5

About benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate

benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate (PubChem CID 144854090) has the molecular formula C42H60O7 and a molecular weight of 676.94 g/mol. Its IUPAC name is benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate
PubChem CID144854090
Molecular FormulaC42H60O7
Molecular Weight676.94 g/mol
Exact Mass676.43
IUPAC Namebenzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6O)[C@]6(C)CC65CC[C@]43C)C2C1
InChIInChI=1S/C42H60O7/c1-36(2)16-19-41(35(46)48-23-26-10-8-7-9-11-26)20-17-37(3)27(28(41)22-36)12-13-30-38(37,4)18-21-42-25-40(42,6)31(14-15-39(30,42)5)49-34-33(45)32(44)29(43)24-47-34/h7-12,28-34,43-45H,13-25H2,1-6H3/t28?,29?,30?,31-,32?,33?,34?,37+,38+,39+,40-,41-,42?/m0/s1
InChIKeyVAHNYAIQHBJZQG-GZVIDPDFSA-N
XLogP7.11
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate with MolForge

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Related Compounds

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 166005313
benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 25156607
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 118701267
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162854337
(9R,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 6324901
(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162854328
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate
CID 56676899
methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 102573410
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162931057
(4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;benzyl (4aS,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;chloromethylbenzene
CID 158035638
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3-morpholin-4-ylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71580320
4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 74218686

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate (CID 144854090) is benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6O)[C@]6(C)CC65CC[C@]43C)C2C1.
What is the InChIKey of benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate?
The InChIKey is VAHNYAIQHBJZQG-GZVIDPDFSA-N. The full InChI is InChI=1S/C42H60O7/c1-36(2)16-19-41(35(46)48-23-26-10-8-7-9-11-26)20-17-37(3)27(28(41)22-36)12-13-30-38(37,4)18-21-42-25-40(42,6)31(14-15-39(30,42)5)49-34-33(45)32(44)29(43)24-47-34/h7-12,28-34,43-45H,13-25H2,1-6H3/t28?,29?,30?,31-,32?,33?,34?,37+,38+,39+,40-,41-,42?/m0/s1.
What are the key properties of benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate?
benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate has a molecular weight of 676.94 g/mol, XLogP of 7.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,15R,18S,19R)-1,2,8,8,15,19-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyhexacyclo[12.9.0.02,11.05,10.015,21.019,21]tricos-11-ene-5-carboxylate is sourced from PubChem (CID 144854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).