(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C41H68O15 — CID 162995823

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162995823) has the molecular formula C41H68O15 and a molecular weight of 800.98 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162995823
• Molecular Formula: C41H68O15
• Molecular Weight: 800.98 g/mol
• Exact Mass: 800.46
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C=C[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(O)[C@@H](C)O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)C2)[C@@H]1O
• InChI: InChI=1S/C41H68O15/c1-19-30(43)36(50-7)34(47)38(52-19)54-23-10-13-39(4)22(16-23)8-9-24-25(39)11-14-40(5)26(24)12-15-41(40,48)21(3)53-29-17-27(49-6)35(20(2)51-29)56-37-33(46)32(45)31(44)28(18-42)55-37/h8-9,19-38,42-48H,10-18H2,1-7H3/t19-,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39+,40+,41+/m1/s1
• InChIKey: DHBQHQPMXLWAIS-ROVKLIMYSA-N
• XLogP: 1.14
• TPSA: 215.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.98
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162995823) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C=C[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(O)[C@@H](C)O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)C2)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DHBQHQPMXLWAIS-ROVKLIMYSA-N. The full InChI is InChI=1S/C41H68O15/c1-19-30(43)36(50-7)34(47)38(52-19)54-23-10-13-39(4)22(16-23)8-9-24-25(39)11-14-40(5)26(24)12-15-41(40,48)21(3)53-29-17-27(49-6)35(20(2)51-29)56-37-33(46)32(45)31(44)28(18-42)55-37/h8-9,19-38,42-48H,10-18H2,1-7H3/t19-,20-,21-,22+,23+,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 (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 800.98 g/mol, XLogP of 1.14, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(1R)-1-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162995823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).