(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one

C48H72O13 — CID 163035483

About (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one

(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one (PubChem CID 163035483) has the molecular formula C48H72O13 and a molecular weight of 857.09 g/mol. Its IUPAC name is (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one.

Molecular Properties

• Compound Name: (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
• PubChem CID: 163035483
• Molecular Formula: C48H72O13
• Molecular Weight: 857.09 g/mol
• Exact Mass: 856.50
• IUPAC Name: (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
• SMILES: CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C(\C)c4cc(O)c(C)cc4C(=O)O3)O2)C[C@H](O)[C@@H]1C
• InChI: InChI=1S/C48H72O13/c1-12-25(2)45-30(7)38(50)24-48(61-45)23-34-19-33(60-48)17-16-28(5)44(27(4)15-13-14-26(3)35-20-37(49)29(6)18-36(35)47(52)57-34)58-42-22-40(54-11)46(32(9)56-42)59-41-21-39(53-10)43(51)31(8)55-41/h13-16,18,20,25,27,30-34,38-46,49-51H,12,17,19,21-24H2,1-11H3/b15-13+,26-14+,28-16+/t25-,27-,30-,31-,32-,33+,34-,38-,39-,40-,41-,42-,43-,44-,45+,46-,48-/m0/s1
• InChIKey: ZRYHPEOHTDJRCY-BTKKCQBZSA-N
• XLogP: 7.31
• TPSA: 160.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?

The IUPAC name of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one (CID 163035483) is (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one.

What is the SMILES notation for (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?

The canonical SMILES for (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one is CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C(\C)c4cc(O)c(C)cc4C(=O)O3)O2)C[C@H](O)[C@@H]1C.

What is the InChIKey of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?

The InChIKey is ZRYHPEOHTDJRCY-BTKKCQBZSA-N. The full InChI is InChI=1S/C48H72O13/c1-12-25(2)45-30(7)38(50)24-48(61-45)23-34-19-33(60-48)17-16-28(5)44(27(4)15-13-14-26(3)35-20-37(49)29(6)18-36(35)47(52)57-34)58-42-22-40(54-11)46(32(9)56-42)59-41-21-39(53-10)43(51)31(8)55-41/h13-16,18,20,25,27,30-34,38-46,49-51H,12,17,19,21-24H2,1-11H3/b15-13+,26-14+,28-16+/t25-,27-,30-,31-,32-,33+,34-,38-,39-,40-,41-,42-,43-,44-,45+,46-,48-/m0/s1.

What are the key properties of (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one?

(1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one has a molecular weight of 857.09 g/mol, XLogP of 7.31, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4'S,5'S,6'R,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',7-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one is sourced from PubChem (CID 163035483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).