(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol

C35H60O9 — CID 163008967

About (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 163008967) has the molecular formula C35H60O9 and a molecular weight of 624.86 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163008967
• Molecular Formula: C35H60O9
• Molecular Weight: 624.86 g/mol
• Exact Mass: 624.42
• IUPAC Name: (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@@H]2C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
• InChI: InChI=1S/C35H60O9/c1-18(2)9-8-12-35(7,44-31-29(42)28(41)27(40)24(17-36)43-31)19-10-13-33(5)20-16-23(38)30-32(3,4)25(39)11-14-34(30,6)21(20)15-22(37)26(19)33/h9,19-31,36-42H,8,10-17H2,1-7H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,35+/m0/s1
• InChIKey: ZMLSUWNWQZLCDH-KDQXGXSXSA-N
• XLogP: 2.91
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.86
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol (CID 163008967) is (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol is CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@H]1[C@@H]2C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is ZMLSUWNWQZLCDH-KDQXGXSXSA-N. The full InChI is InChI=1S/C35H60O9/c1-18(2)9-8-12-35(7,44-31-29(42)28(41)27(40)24(17-36)43-31)19-10-13-33(5)20-16-23(38)30-32(3,4)25(39)11-14-34(30,6)21(20)15-22(37)26(19)33/h9,19-31,36-42H,8,10-17H2,1-7H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,35+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 624.86 g/mol, XLogP of 2.91, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(3S,5R,6R,8S,9S,10R,12S,13S,14R,17S)-3,6,12-trihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163008967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).