(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol

C41H69NO7 — CID 164611585

About (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol (PubChem CID 164611585) has the molecular formula C41H69NO7 and a molecular weight of 688.00 g/mol. Its IUPAC name is (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol.

Molecular Properties

• Compound Name: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
• PubChem CID: 164611585
• Molecular Formula: C41H69NO7
• Molecular Weight: 688.00 g/mol
• Exact Mass: 687.51
• IUPAC Name: (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
• SMILES: C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN(C)C)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C41H69NO7/c1-23(10-9-19-42(7)8)28-13-14-31-35-32(22-34(44)40(28,31)6)38(4)17-15-27(20-26(38)21-33(35)43)45-36-25(3)30-12-11-24(2)29-16-18-39(5)47-37(46-36)41(29,30)49-48-39/h23-37,43-44H,9-22H2,1-8H3/t23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41-/m1/s1
• InChIKey: ZYNPYOMTWOAYSU-OVKZIDNRSA-N
• XLogP: 7.16
• TPSA: 89.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.00
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol?

The IUPAC name of (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol (CID 164611585) is (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol.

What is the SMILES notation for (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol?

The canonical SMILES for (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol is C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCN(C)C)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol?

The InChIKey is ZYNPYOMTWOAYSU-OVKZIDNRSA-N. The full InChI is InChI=1S/C41H69NO7/c1-23(10-9-19-42(7)8)28-13-14-31-35-32(22-34(44)40(28,31)6)38(4)17-15-27(20-26(38)21-33(35)43)45-36-25(3)30-12-11-24(2)29-16-18-39(5)47-37(46-36)41(29,30)49-48-39/h23-37,43-44H,9-22H2,1-8H3/t23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41-/m1/s1.

What are the key properties of (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol?

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol has a molecular weight of 688.00 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol is sourced from PubChem (CID 164611585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).