(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

C27H47NO6 — CID 67872392

About (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol

(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol (PubChem CID 67872392) has the molecular formula C27H47NO6 and a molecular weight of 481.67 g/mol. Its IUPAC name is (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
• PubChem CID: 67872392
• Molecular Formula: C27H47NO6
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.34
• IUPAC Name: (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
• SMILES: C[C@H](O)[C@H]1CC[C@@]2(N)C3CC[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)C3C[C@H](O)[C@]12C
• InChI: InChI=1S/C27H47NO6/c1-14(29)18-8-10-27(28)19-6-5-16-11-17(34-23-13-21(30)24(32)15(2)33-23)7-9-25(16,3)20(19)12-22(31)26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19?,20?,21-,22-,23-,24+,25-,26-,27+/m0/s1
• InChIKey: LSXSGVOEJRHJFR-DXOGVQBKSA-N
• XLogP: 2.32
• TPSA: 125.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?

The IUPAC name of (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol (CID 67872392) is (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?

The canonical SMILES for (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol is C[C@H](O)[C@H]1CC[C@@]2(N)C3CC[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)CC[C@]4(C)C3C[C@H](O)[C@]12C.

What is the InChIKey of (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?

The InChIKey is LSXSGVOEJRHJFR-DXOGVQBKSA-N. The full InChI is InChI=1S/C27H47NO6/c1-14(29)18-8-10-27(28)19-6-5-16-11-17(34-23-13-21(30)24(32)15(2)33-23)7-9-25(16,3)20(19)12-22(31)26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19?,20?,21-,22-,23-,24+,25-,26-,27+/m0/s1.

What are the key properties of (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol?

(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol has a molecular weight of 481.67 g/mol, XLogP of 2.32, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol is sourced from PubChem (CID 67872392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).