(2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H61N3O6 — CID 166155041

About (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 166155041) has the molecular formula C37H61N3O6 and a molecular weight of 643.91 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 166155041
• Molecular Formula: C37H61N3O6
• Molecular Weight: 643.91 g/mol
• Exact Mass: 643.46
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C37H61N3O6/c1-21(2)22(3)7-8-23(4)28-11-12-29-27-10-9-24-17-26(13-15-36(24,5)30(27)14-16-37(28,29)6)45-20-25-18-40(39-38-25)35-34(44)33(43)32(42)31(19-41)46-35/h18,21-24,26,28,30-35,41-44H,7-17,19-20H2,1-6H3/t22-,23+,24-,26-,28+,30-,31+,32+,33-,34+,35+,36-,37+/m0/s1
• InChIKey: XSGOJVQYACIAOP-ASBSGPSZSA-N
• XLogP: 5.57
• TPSA: 130.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
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 (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 166155041) is (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XSGOJVQYACIAOP-ASBSGPSZSA-N. The full InChI is InChI=1S/C37H61N3O6/c1-21(2)22(3)7-8-23(4)28-11-12-29-27-10-9-24-17-26(13-15-36(24,5)30(27)14-16-37(28,29)6)45-20-25-18-40(39-38-25)35-34(44)33(43)32(42)31(19-41)46-35/h18,21-24,26,28,30-35,41-44H,7-17,19-20H2,1-6H3/t22-,23+,24-,26-,28+,30-,31+,32+,33-,34+,35+,36-,37+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 643.91 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 166155041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).