(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C45H72O16 — CID 162990546

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162990546) has the molecular formula C45H72O16 and a molecular weight of 869.05 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162990546
• Molecular Formula: C45H72O16
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1=C(CC[C@H](C)CO)O[C@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C45H72O16/c1-19(17-46)7-10-28-20(2)31-29(58-28)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(61-42-38(54)36(52)33(49)22(4)56-42)39(34(50)30(18-47)59-43)60-41-37(53)35(51)32(48)21(3)55-41/h8,19,21-22,24-27,29-43,46-54H,7,9-18H2,1-6H3/t19-,21-,22-,24-,25+,26-,27+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
• InChIKey: JSLMZMBIFMYPFY-FNZUYJMJSA-N
• XLogP: 1.15
• TPSA: 246.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	9
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 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162990546) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1=C(CC[C@H](C)CO)O[C@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is JSLMZMBIFMYPFY-FNZUYJMJSA-N. The full InChI is InChI=1S/C45H72O16/c1-19(17-46)7-10-28-20(2)31-29(58-28)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(61-42-38(54)36(52)33(49)22(4)56-42)39(34(50)30(18-47)59-43)60-41-37(53)35(51)32(48)21(3)55-41/h8,19,21-22,24-27,29-43,46-54H,7,9-18H2,1-6H3/t19-,21-,22-,24-,25+,26-,27+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 869.05 g/mol, XLogP of 1.15, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,4S,8S,9S,12S,13R,16S)-6-[(3S)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162990546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).