[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate

C45H69N3O10 — CID 166558872

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate (PubChem CID 166558872) has the molecular formula C45H69N3O10 and a molecular weight of 812.06 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate
• PubChem CID: 166558872
• Molecular Formula: C45H69N3O10
• Molecular Weight: 812.06 g/mol
• Exact Mass: 811.50
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(CO[C@H]3CC[C@@]4(C)C(CCC5=C6CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C45H69N3O10/c1-25(2)26(3)11-12-27(4)36-15-16-37-35-14-13-32-21-34(17-19-44(32,9)38(35)18-20-45(36,37)10)54-23-33-22-48(47-46-33)43-42(57-31(8)52)41(56-30(7)51)40(55-29(6)50)39(58-43)24-53-28(5)49/h22,25-27,32,34,36,38-43H,11-21,23-24H2,1-10H3/t26-,27+,32?,34-,36+,38-,39+,40-,41-,42+,43+,44-,45+/m0/s1
• InChIKey: NSHMCXRHRSJLQT-HCJURFGDSA-N
• XLogP: 7.85
• TPSA: 154.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.06
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate (CID 166558872) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(CO[C@H]3CC[C@@]4(C)C(CCC5=C6CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate?

The InChIKey is NSHMCXRHRSJLQT-HCJURFGDSA-N. The full InChI is InChI=1S/C45H69N3O10/c1-25(2)26(3)11-12-27(4)36-15-16-37-35-14-13-32-21-34(17-19-44(32,9)38(35)18-20-45(36,37)10)54-23-33-22-48(47-46-33)43-42(57-31(8)52)41(56-30(7)51)40(55-29(6)50)39(58-43)24-53-28(5)49/h22,25-27,32,34,36,38-43H,11-21,23-24H2,1-10H3/t26-,27+,32?,34-,36+,38-,39+,40-,41-,42+,43+,44-,45+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate has a molecular weight of 812.06 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,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]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166558872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).