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

C45H76O18 — CID 118018242

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

(3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 118018242) has the molecular formula C45H76O18 and a molecular weight of 905.08 g/mol. Its IUPAC name is (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• PubChem CID: 118018242
• Molecular Formula: C45H76O18
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.50
• IUPAC Name: (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• SMILES: CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC(O)[C@H]([C@H](C)C(C)(O)CC[C@@H](C)CO)[C@@]6(C)CC[C@@H]54)C3)[C@@H](O[C@@H]3OC(O)[C@H](O)C(O)[C@@H]3O)C2O)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C45H76O18/c1-19(17-46)9-14-45(6,57)20(2)29-27(48)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,29)5)59-42-38(62-41-35(54)32(51)33(52)39(56)63-41)36(55)37(28(18-47)60-42)61-40-34(53)31(50)30(49)21(3)58-40/h7,19-21,23-42,46-57H,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?/m1/s1
• InChIKey: MHHKKZDZOKRAPU-LGVSUEHVSA-N
• XLogP: -0.85
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	12
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 (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The IUPAC name of (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 118018242) is (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

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

The canonical SMILES for (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC(O)[C@H]([C@H](C)C(C)(O)CC[C@@H](C)CO)[C@@]6(C)CC[C@@H]54)C3)[C@@H](O[C@@H]3OC(O)[C@H](O)C(O)[C@@H]3O)C2O)[C@@H](O)C(O)[C@H]1O.

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

The InChIKey is MHHKKZDZOKRAPU-LGVSUEHVSA-N. The full InChI is InChI=1S/C45H76O18/c1-19(17-46)9-14-45(6,57)20(2)29-27(48)16-26-24-8-7-22-15-23(10-12-43(22,4)25(24)11-13-44(26,29)5)59-42-38(62-41-35(54)32(51)33(52)39(56)63-41)36(55)37(28(18-47)60-42)61-40-34(53)31(50)30(49)21(3)58-40/h7,19-21,23-42,46-57H,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?/m1/s1.

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

(3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 905.08 g/mol, XLogP of -0.85, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-6-[(2R,3S,5S)-2-[[(8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-3,7-dihydroxy-3,6-dimethylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 118018242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).