Scillanoside L2

C59H94O28 — CID 162857540

IUPAC—

SMILESC[C@@H]1C[C@]2(C[C@@H](C)[C@]3(CC[C@@]4(C)C5=C(CC[C@@]43C)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@@H]3CC5)O2)OC1=O

InChIInChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1

InChIKeyCMHXUBSOBRQNSP-SFGRDMFXSA-N

MW1251.37 g/mol

LogP-3.68

Rot. Bonds14

About Scillanoside L2

Scillanoside L2 (PubChem CID 162857540) has the molecular formula C59H94O28 and a molecular weight of 1251.37 g/mol.

Molecular Properties

Compound Name	Scillanoside L2
PubChem CID	162857540
Molecular Formula	C59H94O28
Molecular Weight	1251.37 g/mol
Exact Mass	1250.59
IUPAC Name	—
SMILES	C[C@@H]1C[C@]2(C[C@@H](C)[C@]3(CC[C@@]4(C)C5=C(CC[C@@]43C)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@@H]3CC5)O2)OC1=O
InChI	InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
InChIKey	CMHXUBSOBRQNSP-SFGRDMFXSA-N
XLogP	-3.68
TPSA	431.28 Å²
H-Bond Donors	15
H-Bond Acceptors	28
Rotatable Bonds	14
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.37
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Scillanoside L2?

The IUPAC name of Scillanoside L2 (CID 162857540) is not available.

What is the SMILES notation for Scillanoside L2?

The canonical SMILES for Scillanoside L2 is C[C@@H]1C[C@]2(C[C@@H](C)[C@]3(CC[C@@]4(C)C5=C(CC[C@@]43C)[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@@H]3CC5)O2)OC1=O.

What is the InChIKey of Scillanoside L2?

The InChIKey is CMHXUBSOBRQNSP-SFGRDMFXSA-N. The full InChI is InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,49+,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of Scillanoside L2?

Scillanoside L2 has a molecular weight of 1251.37 g/mol, XLogP of -3.68, 14 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Scillanoside L2 is sourced from PubChem (CID 162857540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).