(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C40H66O16 — CID 162886844

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162886844) has the molecular formula C40H66O16 and a molecular weight of 802.95 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 162886844
• Molecular Formula: C40H66O16
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.44
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H66O16/c1-17(22-8-9-23-21-7-6-19-14-20(42)10-12-39(19,3)24(21)11-13-40(22,23)4)52-38-35(34(50-5)27(43)18(2)53-38)56-37-33(49)31(47)29(45)26(55-37)16-51-36-32(48)30(46)28(44)25(15-41)54-36/h6,17-18,20-38,41-49H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1
• InChIKey: CSBVMGGUINEYEA-CGZMFEIVSA-N
• XLogP: -0.54
• TPSA: 246.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	-0.54
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 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 162886844) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is CSBVMGGUINEYEA-CGZMFEIVSA-N. The full InChI is InChI=1S/C40H66O16/c1-17(22-8-9-23-21-7-6-19-14-20(42)10-12-39(19,3)24(21)11-13-40(22,23)4)52-38-35(34(50-5)27(43)18(2)53-38)56-37-33(49)31(47)29(45)26(55-37)16-51-36-32(48)30(46)28(44)25(15-41)54-36/h6,17-18,20-38,41-49H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 802.95 g/mol, XLogP of -0.54, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R)-1-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162886844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).