(3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C45H70O17 — CID 162920278

About (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

(3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162920278) has the molecular formula C45H70O17 and a molecular weight of 883.04 g/mol. Its IUPAC name is (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 162920278
• Molecular Formula: C45H70O17
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.46
• IUPAC Name: (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CC[C@]4(C)C(=CC[C@H]5[C@H]6C[C@@H]7O[C@]8(CC[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@H]54)C3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)/t21-,22+,23-,25+,26+,27+,28+,29-,30-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42-,43+,44-,45+/m0/s1
• InChIKey: KRFYMPRAIPKTAI-LXNYTROJSA-N
• XLogP: 1.53
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162920278) is (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CC[C@]4(C)C(=CC[C@H]5[C@H]6C[C@@H]7O[C@]8(CC[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@H]54)C3)O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is KRFYMPRAIPKTAI-LXNYTROJSA-N. The full InChI is InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-20H2,1-5H3,(H,47,48)/t21-,22+,23-,25+,26+,27+,28+,29-,30-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42-,43+,44-,45+/m0/s1.

What are the key properties of (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

(3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 883.04 g/mol, XLogP of 1.53, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[[(1S,2R,3'R,4S,6R,7S,8R,9S,12R,13S,16R)-16-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162920278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).