[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

C40H64O11 — CID 90662064

About [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

[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 (PubChem CID 90662064) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 90662064
• Molecular Formula: C40H64O11
• Molecular Weight: 720.94 g/mol
• Exact Mass: 720.44
• IUPAC Name: [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
• SMILES: C=C(C)[C@H](O)[C@H](O)CC(C)[C@@H]1CC[C@]23C[C@]12CCC1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC2OC(COC(C)=O)C(O)C(O)C2O)[C@]13C
• InChI: InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21?,24-,25+,26?,27?,28?,29+,30+,31-,32?,33?,34?,35?,37+,38-,39+,40+/m0/s1
• InChIKey: PVMHLUQSCKSBOW-MSLNCBKRSA-N
• XLogP: 4.05
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.94
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=C(C)[C@H](O)[C@H](O)CC(C)[C@@H]1CC[C@]23C[C@]12CCC1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC2OC(COC(C)=O)C(O)C(O)C2O)[C@]13C.

What is the InChIKey of [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?

The InChIKey is PVMHLUQSCKSBOW-MSLNCBKRSA-N. The full InChI is InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21?,24-,25+,26?,27?,28?,29+,30+,31-,32?,33?,34?,35?,37+,38-,39+,40+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 720.94 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 90662064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).