[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C38H58O10 — CID 10078224

IUPAC[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(CC=O)C(C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C
InChIInChI=1S/C38H58O10/c1-20(12-16-39)21(2)24-9-15-38-19-37(24,38)14-10-26-35(7)13-11-28(46-23(4)41)34(5,6)27(35)17-29(36(26,38)8)48-33-32(44)31(43)30(42)25(47-33)18-45-22(3)40/h16,21,24-33,42-44H,1,9-15,17-19H2,2-8H3/t21?,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1
InChIKeyNQMQLEBGKVMRRW-YZAGAQGQSA-N
MW674.87 g/mol
LogP4.50
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10078224) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID10078224
Molecular FormulaC38H58O10
Molecular Weight674.87 g/mol
Exact Mass674.40
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESC=C(CC=O)C(C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C
InChIInChI=1S/C38H58O10/c1-20(12-16-39)21(2)24-9-15-38-19-37(24,38)14-10-26-35(7)13-11-28(46-23(4)41)34(5,6)27(35)17-29(36(26,38)8)48-33-32(44)31(43)30(42)25(47-33)18-45-22(3)40/h16,21,24-33,42-44H,1,9-15,17-19H2,2-8H3/t21?,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1
InChIKeyNQMQLEBGKVMRRW-YZAGAQGQSA-N
XLogP4.50
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.87
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 10349436
[6-[[(1S,2R,3R,7R,10S,14R,15S)-7-acetyloxy-15-[(4R,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 90662064
[6-[[(1S,2R,3R,7R,10S,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 90662080
[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
CID 85184555
[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 102062689
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
CID 162967751
[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 10628802
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 163010268
4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 162943086
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-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 162925545
[(2S,3R,4R,5R,6S)-6-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10R,12R,13S,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163007061
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,8R,10R,12S,13S,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 169450691

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10078224) is [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is C=C(CC=O)C(C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is NQMQLEBGKVMRRW-YZAGAQGQSA-N. The full InChI is InChI=1S/C38H58O10/c1-20(12-16-39)21(2)24-9-15-38-19-37(24,38)14-10-26-35(7)13-11-28(46-23(4)41)34(5,6)27(35)17-29(36(26,38)8)48-33-32(44)31(43)30(42)25(47-33)18-45-22(3)40/h16,21,24-33,42-44H,1,9-15,17-19H2,2-8H3/t21?,24-,25+,26+,27-,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 674.87 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(3-methylidene-5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10078224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).