[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

C40H66O12 — CID 90662080

About [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

[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 (PubChem CID 90662080) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 90662080
• Molecular Formula: C40H66O12
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.46
• IUPAC Name: [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
• SMILES: CC(=O)OCC1OC(O[C@@H]2CC3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)C3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)C(O)C(O)C1O
• InChI: InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24-,25?,26?,27?,28+,29+,30?,31?,32?,33+,34?,37+,38-,39+,40+/m0/s1
• InChIKey: LWBFDADHSVYUPS-MGNZBQQGSA-N
• XLogP: 3.24
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(=O)OCC1OC(O[C@@H]2CC3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)C3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]32C)C(O)C(O)C1O.

What is the InChIKey of [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?

The InChIKey is LWBFDADHSVYUPS-MGNZBQQGSA-N. The full InChI is InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24-,25?,26?,27?,28+,29+,30?,31?,32?,33+,34?,37+,38-,39+,40+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 738.96 g/mol, XLogP of 3.24, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 90662080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).