(2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol

C43H74O14 — CID 46871621

About (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol

(2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol (PubChem CID 46871621) has the molecular formula C43H74O14 and a molecular weight of 815.05 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol
• PubChem CID: 46871621
• Molecular Formula: C43H74O14
• Molecular Weight: 815.05 g/mol
• Exact Mass: 814.51
• IUPAC Name: (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol
• SMILES: CCC(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]2O)CC2=C3[C@@H](O[C@@H]4O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]4O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C43H74O14/c1-9-22(20(2)3)11-10-21(4)31-29(54-40-35(50)33(48)37(55-40)27(45)18-52-7)17-25-30-24(13-15-43(25,31)6)42(5)14-12-23(44)16-26(42)32(47)39(30)57-41-36(51)34(49)38(56-41)28(46)19-53-8/h20-24,26-29,31-41,44-51H,9-19H2,1-8H3/t21-,22?,23-,24+,26-,27+,28+,29-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42-,43+/m1/s1
• InChIKey: MXFMHAVXAGVCGZ-QLDMGMRTSA-N
• XLogP: 2.04
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.05
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol (CID 46871621) is (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol is CCC(CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]2O)CC2=C3[C@@H](O[C@@H]4O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]4O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C.

What is the InChIKey of (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol?

The InChIKey is MXFMHAVXAGVCGZ-QLDMGMRTSA-N. The full InChI is InChI=1S/C43H74O14/c1-9-22(20(2)3)11-10-21(4)31-29(54-40-35(50)33(48)37(55-40)27(45)18-52-7)17-25-30-24(13-15-43(25,31)6)42(5)14-12-23(44)16-26(42)32(47)39(30)57-41-36(51)34(49)38(56-41)28(46)19-53-8/h20-24,26-29,31-41,44-51H,9-19H2,1-8H3/t21-,22?,23-,24+,26-,27+,28+,29-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42-,43+/m1/s1.

What are the key properties of (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol?

(2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol has a molecular weight of 815.05 g/mol, XLogP of 2.04, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[[(3R,5S,6S,7R,9R,10R,13R,16R,17R)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 46871621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).