[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate

C40H64O14 — CID 132529208

About [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate

[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate (PubChem CID 132529208) has the molecular formula C40H64O14 and a molecular weight of 768.94 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate.

Molecular Properties

• Compound Name: [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
• PubChem CID: 132529208
• Molecular Formula: C40H64O14
• Molecular Weight: 768.94 g/mol
• Exact Mass: 768.43
• IUPAC Name: [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
• SMILES: COC(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]34O[C@@]35CC[C@H](C(C)=O)[C@@]5(C)[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@H]24)C1)C(O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C(C)O
• InChI: InChI=1S/C40H64O14/c1-19(2)18-49-33-34-37(7)13-11-25(52-28(44)17-27(48-9)32(21(4)42)53-36-31(47)30(46)29(45)22(5)50-36)16-24(37)10-14-39(34)40(54-39)15-12-26(20(3)41)38(40,8)35(33)51-23(6)43/h19,21-22,24-27,29-36,42,45-47H,10-18H2,1-9H3/t21?,22-,24+,25+,26-,27?,29-,30-,31-,32?,33+,34-,35-,36+,37+,38+,39+,40-/m1/s1
• InChIKey: ZEZLRHFJWKLYEA-CBZJVMRPSA-N
• XLogP: 2.61
• TPSA: 200.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.94
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?

The IUPAC name of [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate (CID 132529208) is [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate.

What is the SMILES notation for [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?

The canonical SMILES for [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate is COC(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]34O[C@@]35CC[C@H](C(C)=O)[C@@]5(C)[C@H](OC(C)=O)[C@@H](OCC(C)C)[C@H]24)C1)C(O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C(C)O.

What is the InChIKey of [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?

The InChIKey is ZEZLRHFJWKLYEA-CBZJVMRPSA-N. The full InChI is InChI=1S/C40H64O14/c1-19(2)18-49-33-34-37(7)13-11-25(52-28(44)17-27(48-9)32(21(4)42)53-36-31(47)30(46)29(45)22(5)50-36)16-24(37)10-14-39(34)40(54-39)15-12-26(20(3)41)38(40,8)35(33)51-23(6)43/h19,21-22,24-27,29-36,42,45-47H,10-18H2,1-9H3/t21?,22-,24+,25+,26-,27?,29-,30-,31-,32?,33+,34-,35-,36+,37+,38+,39+,40-/m1/s1.

What are the key properties of [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate?

[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate has a molecular weight of 768.94 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-9-(2-methylpropoxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-14-yl] 5-hydroxy-3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate is sourced from PubChem (CID 132529208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).