(2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C52H86O20 — CID 52931454

About (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 52931454) has the molecular formula C52H86O20 and a molecular weight of 1031.24 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 52931454
• Molecular Formula: C52H86O20
• Molecular Weight: 1031.24 g/mol
• Exact Mass: 1030.57
• IUPAC Name: (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(C)[C@H](O[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)C(O)[C@@H]6O)[C@H](O)C5O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C52H86O20/c1-9-29-32(72-52(8)17-12-22(2)21-63-52)19-31-28-11-10-26-18-27(13-15-50(26,6)30(28)14-16-51(29,31)7)67-49-45(71-47-40(60)37(57)35(55)24(4)65-47)42(62)44(33(20-53)68-49)70-48-41(61)38(58)43(25(5)66-48)69-46-39(59)36(56)34(54)23(3)64-46/h10,22-25,27-49,53-62H,9,11-21H2,1-8H3/t22-,23?,24?,25?,27+,28-,29+,30+,31+,32+,33?,34+,35+,36?,37?,38?,39+,40+,41+,42+,43+,44-,45?,46+,47+,48+,49-,50+,51-,52+/m1/s1
• InChIKey: UQUKEIIIXQSZAH-YKZIBOTNSA-N
• XLogP: 0.87
• TPSA: 294.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.24
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 52931454) is (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(C)[C@H](O[C@@H]7OC(C)[C@H](O)C(O)[C@@H]7O)C(O)[C@@H]6O)[C@H](O)C5O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is UQUKEIIIXQSZAH-YKZIBOTNSA-N. The full InChI is InChI=1S/C52H86O20/c1-9-29-32(72-52(8)17-12-22(2)21-63-52)19-31-28-11-10-26-18-27(13-15-50(26,6)30(28)14-16-51(29,31)7)67-49-45(71-47-40(60)37(57)35(55)24(4)65-47)42(62)44(33(20-53)68-49)70-48-41(61)38(58)43(25(5)66-48)69-46-39(59)36(56)34(54)23(3)64-46/h10,22-25,27-49,53-62H,9,11-21H2,1-8H3/t22-,23?,24?,25?,27+,28-,29+,30+,31+,32+,33?,34+,35+,36?,37?,38?,39+,40+,41+,42+,43+,44-,45?,46+,47+,48+,49-,50+,51-,52+/m1/s1.

What are the key properties of (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1031.24 g/mol, XLogP of 0.87, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-[(3R,5S,6S)-6-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-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-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 52931454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).