[(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate

About [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate

[(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate (PubChem CID 88906602) has the molecular formula C49H84O15 and a molecular weight of 913.20 g/mol. Its IUPAC name is [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate.

Molecular Properties

Compound Name	[(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate
PubChem CID	88906602
Molecular Formula	C49H84O15
Molecular Weight	913.20 g/mol
Exact Mass	912.58
IUPAC Name	[(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate
SMILES	CCC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](OCOC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](OCOC)[C@H](OCOC)[C@H]5OCOC)CC[C@]4(C)[C@]3(C)CC[C@]21C)C(C)(C)OCOC
InChI	InChI=1S/C49H84O15/c1-16-36(50)64-41(45(5,6)61-29-55-15)31-23-30(2)37-39(62-31)42(60-28-54-14)49(10)34-18-17-33-44(3,4)35(19-20-46(33,7)47(34,8)21-22-48(37,49)9)63-43-40(59-27-53-13)38(58-26-52-12)32(24-56-43)57-25-51-11/h30-35,38,40-43H,16-29H2,1-15H3/t30-,31-,32-,33+,34-,35+,38+,40-,41+,42+,43+,46+,47-,48-,49-/m1/s1
InChIKey	LAHUPZIFKQROSQ-HTBHMTLQSA-N
XLogP	7.76
TPSA	146.29 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	21
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.20
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate?

The IUPAC name of [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate (CID 88906602) is [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate.

What is the SMILES notation for [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate?

The canonical SMILES for [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate is CCC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](OCOC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](OCOC)[C@H](OCOC)[C@H]5OCOC)CC[C@]4(C)[C@]3(C)CC[C@]21C)C(C)(C)OCOC.

What is the InChIKey of [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate?

The InChIKey is LAHUPZIFKQROSQ-HTBHMTLQSA-N. The full InChI is InChI=1S/C49H84O15/c1-16-36(50)64-41(45(5,6)61-29-55-15)31-23-30(2)37-39(62-31)42(60-28-54-14)49(10)34-18-17-33-44(3,4)35(19-20-46(33,7)47(34,8)21-22-48(37,49)9)63-43-40(59-27-53-13)38(58-26-52-12)32(24-56-43)57-25-51-11/h30-35,38,40-43H,16-29H2,1-15H3/t30-,31-,32-,33+,34-,35+,38+,40-,41+,42+,43+,46+,47-,48-,49-/m1/s1.

What are the key properties of [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate?

Where does this data come from?

All data for [(1S)-2-(methoxymethoxy)-1-[(1R,2S,3R,6R,8R,10S,13R,14S,17S,19R)-3-(methoxymethoxy)-2,8,10,13,14,18,18-heptamethyl-17-[(2S,3R,4S,5R)-3,4,5-tris(methoxymethoxy)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-4(9)-en-6-yl]-2-methylpropyl] propanoate is sourced from PubChem (CID 88906602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).