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

C45H72O18 — CID 163066735

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

(2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163066735) has the molecular formula C45H72O18 and a molecular weight of 901.05 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163066735
• Molecular Formula: C45H72O18
• Molecular Weight: 901.05 g/mol
• Exact Mass: 900.47
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• 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@](C)(O)CO8)[C@@H](C)[C@]7(O)[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H72O18/c1-19-29(47)31(49)33(51)38(57-19)61-36-27(17-46)60-40(37(35(36)53)62-39-34(52)32(50)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,23-,24+,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1
• InChIKey: UYMGRXJVQBXKNL-BXGXFIDTSA-N
• XLogP: -0.53
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.05
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163066735) is (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

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

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

The InChIKey is UYMGRXJVQBXKNL-BXGXFIDTSA-N. The full InChI is InChI=1S/C45H72O18/c1-19-29(47)31(49)33(51)38(57-19)61-36-27(17-46)60-40(37(35(36)53)62-39-34(52)32(50)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3/t19-,20-,21+,23-,24+,25-,26+,27+,28-,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 (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 901.05 g/mol, XLogP of -0.53, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[(1R,2R,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163066735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).