(2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

C33H48O8 — CID 14017511

About (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 14017511) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 14017511
• Molecular Formula: C33H48O8
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.33
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(CO)c(CO)c6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H48O8/c1-18-27(36)28(37)29(38)30(40-18)41-23-8-11-31(2)22(15-23)6-7-26-25(31)9-12-32(3)24(10-13-33(26,32)39)19-4-5-20(16-34)21(14-19)17-35/h4-5,14-15,18,23-30,34-39H,6-13,16-17H2,1-3H3/t18-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1
• InChIKey: QJFFZZVORUZYJU-OLMCDZBLSA-N
• XLogP: 3.05
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 14017511) is (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(CO)c(CO)c6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is QJFFZZVORUZYJU-OLMCDZBLSA-N. The full InChI is InChI=1S/C33H48O8/c1-18-27(36)28(37)29(38)30(40-18)41-23-8-11-31(2)22(15-23)6-7-26-25(31)9-12-32(3)24(10-13-33(26,32)39)19-4-5-20(16-34)21(14-19)17-35/h4-5,14-15,18,23-30,34-39H,6-13,16-17H2,1-3H3/t18-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1.

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

(2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 572.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 14017511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).