(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H55NO7 — CID 163016482

About (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163016482) has the molecular formula C33H55NO7 and a molecular weight of 577.80 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163016482
• Molecular Formula: C33H55NO7
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.40
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1CC=C([C@@H](C)[C@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1
• InChI: InChI=1S/C33H55NO7/c1-17-5-8-25(34-15-17)18(2)21-6-7-22-20-14-26(36)24-13-19(9-11-33(24,4)23(20)10-12-32(21,22)3)40-31-30(39)29(38)28(37)27(16-35)41-31/h8,17-24,26-31,34-39H,5-7,9-16H2,1-4H3/t17-,18-,19-,20-,21+,22+,23-,24+,26+,27+,28+,29-,30+,31+,32+,33+/m0/s1
• InChIKey: OJOXPVSZYOWFPL-BENWUWIGSA-N
• XLogP: 2.95
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163016482) is (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1CC=C([C@@H](C)[C@H]2CC[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OJOXPVSZYOWFPL-BENWUWIGSA-N. The full InChI is InChI=1S/C33H55NO7/c1-17-5-8-25(34-15-17)18(2)21-6-7-22-20-14-26(36)24-13-19(9-11-33(24,4)23(20)10-12-32(21,22)3)40-31-30(39)29(38)28(37)27(16-35)41-31/h8,17-24,26-31,34-39H,5-7,9-16H2,1-4H3/t17-,18-,19-,20-,21+,22+,23-,24+,26+,27+,28+,29-,30+,31+,32+,33+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 577.80 g/mol, XLogP of 2.95, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(3S,5S,6R,8S,9S,10R,13S,14R,17R)-6-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-1,2,3,4-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163016482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).