(2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C40H66O17 — CID 162991267

About (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162991267) has the molecular formula C40H66O17 and a molecular weight of 818.95 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162991267
• Molecular Formula: C40H66O17
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.43
• IUPAC Name: (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@@H]1C(O)[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C(C)O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)CC[C@]43O)C2)OC(C)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C40H66O17/c1-17(52-35-30(47)28(45)26(43)24(15-41)55-35)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(16-42)56-36/h6,17-18,20-37,41-50H,7-16H2,1-5H3/t17?,18?,20-,21+,22?,23?,24?,25?,26+,27+,28-,29-,30?,31?,32?,33-,34+,35+,36+,37-,38-,39+,40-/m0/s1
• InChIKey: ZIRUZIJLGKNREM-MPMNGXAFSA-N
• XLogP: -1.42
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162991267) is (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@@H]1C(O)[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C(C)O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)CC[C@]43O)C2)OC(C)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ZIRUZIJLGKNREM-MPMNGXAFSA-N. The full InChI is InChI=1S/C40H66O17/c1-17(52-35-30(47)28(45)26(43)24(15-41)55-35)21-10-13-40(50)23-7-6-19-14-20(8-11-38(19,3)22(23)9-12-39(21,40)4)54-37-32(49)34(51-5)33(18(2)53-37)57-36-31(48)29(46)27(44)25(16-42)56-36/h6,17-18,20-37,41-50H,7-16H2,1-5H3/t17?,18?,20-,21+,22?,23?,24?,25?,26+,27+,28-,29-,30?,31?,32?,33-,34+,35+,36+,37-,38-,39+,40-/m0/s1.

What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 818.95 g/mol, XLogP of -1.42, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(3S,4R,6R)-5-hydroxy-6-[[(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162991267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).