(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol

C40H62O9 — CID 170269132

About (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol (PubChem CID 170269132) has the molecular formula C40H62O9 and a molecular weight of 686.93 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
• PubChem CID: 170269132
• Molecular Formula: C40H62O9
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.44
• IUPAC Name: (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
• SMILES: C=CC[C@@H]1O[C@H]2[C@H]3O[C@]4(CC[C@H]5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(C[C@@H]7O[C@H](C[C@H](O)CO)[C@H](C)[C@H]7CC)O6)O5)C[C@H]3O[C@H]2C(O4)[C@H]1C
• InChI: InChI=1S/C40H62O9/c1-8-10-31-25(7)36-38-39(46-31)37-35(47-38)19-40(48-36,49-37)14-13-28-16-22(4)30(43-28)12-11-27-15-21(3)23(5)33(44-27)18-34-29(9-2)24(6)32(45-34)17-26(42)20-41/h8,21,24-39,41-42H,1,4-5,9-20H2,2-3,6-7H3/t21-,24-,25+,26+,27+,28+,29-,30?,31+,32-,33?,34+,35-,36?,37+,38+,39+,40-/m1/s1
• InChIKey: FLZBDTFGTCCRFH-NJPNOQRCSA-N
• XLogP: 5.80
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol (CID 170269132) is (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H]2[C@H]3O[C@]4(CC[C@H]5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(C[C@@H]7O[C@H](C[C@H](O)CO)[C@H](C)[C@H]7CC)O6)O5)C[C@H]3O[C@H]2C(O4)[C@H]1C.

What is the InChIKey of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

The InChIKey is FLZBDTFGTCCRFH-NJPNOQRCSA-N. The full InChI is InChI=1S/C40H62O9/c1-8-10-31-25(7)36-38-39(46-31)37-35(47-38)19-40(48-36,49-37)14-13-28-16-22(4)30(43-28)12-11-27-15-21(3)23(5)33(44-27)18-34-29(9-2)24(6)32(45-34)17-26(42)20-41/h8,21,24-39,41-42H,1,4-5,9-20H2,2-3,6-7H3/t21-,24-,25+,26+,27+,28+,29-,30?,31+,32-,33?,34+,35-,36?,37+,38+,39+,40-/m1/s1.

What are the key properties of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol?

(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol has a molecular weight of 686.93 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 170269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).