(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol

C35H58O10 — CID 163186609

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 163186609) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 163186609
• Molecular Formula: C35H58O10
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol
• SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)[C@@H]1O
• InChI: InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24?,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1
• InChIKey: IPWUXBATRUGPLD-HFLIMNPFSA-N
• XLogP: 3.46
• TPSA: 136.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol (CID 163186609) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol is CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@]4(C)[C@@H]([C@H](C)O)CC[C@]54O)C3)C[C@H]2OC)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is IPWUXBATRUGPLD-HFLIMNPFSA-N. The full InChI is InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24?,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 638.84 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6R)-6-[[(3S,8R,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 163186609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).