methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C53H85N3O7 — CID 168845524

About methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 168845524) has the molecular formula C53H85N3O7 and a molecular weight of 876.28 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 168845524
• Molecular Formula: C53H85N3O7
• Molecular Weight: 876.28 g/mol
• Exact Mass: 875.64
• IUPAC Name: methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](OCc5cn([C@@H]6CC[C@@]7(C)C(C6)C[C@H](O)[C@H]6[C@@H]8CC[C@H]([C@H](C)CCC(=O)OC)[C@@]8(C)CC[C@@H]67)nn5)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C53H85N3O7/c1-31(9-15-46(59)61-7)38-11-13-40-48-42(19-23-52(38,40)5)50(3)21-17-36(25-33(50)27-44(48)57)56-29-35(54-55-56)30-63-37-18-22-51(4)34(26-37)28-45(58)49-41-14-12-39(32(2)10-16-47(60)62-8)53(41,6)24-20-43(49)51/h29,31-34,36-45,48-49,57-58H,9-28,30H2,1-8H3/t31-,32-,33?,34?,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,48+,49+,50+,51+,52-,53+/m1/s1
• InChIKey: QOSFUMNWFIIMRU-WFDDTRFLSA-N
• XLogP: 10.14
• TPSA: 133.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.28
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 168845524) is methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](OCc5cn([C@@H]6CC[C@@]7(C)C(C6)C[C@H](O)[C@H]6[C@@H]8CC[C@H]([C@H](C)CCC(=O)OC)[C@@]8(C)CC[C@@H]67)nn5)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is QOSFUMNWFIIMRU-WFDDTRFLSA-N. The full InChI is InChI=1S/C53H85N3O7/c1-31(9-15-46(59)61-7)38-11-13-40-48-42(19-23-52(38,40)5)50(3)21-17-36(25-33(50)27-44(48)57)56-29-35(54-55-56)30-63-37-18-22-51(4)34(26-37)28-45(58)49-41-14-12-39(32(2)10-16-47(60)62-8)53(41,6)24-20-43(49)51/h29,31-34,36-45,48-49,57-58H,9-28,30H2,1-8H3/t31-,32-,33?,34?,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,48+,49+,50+,51+,52-,53+/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 876.28 g/mol, XLogP of 10.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 168845524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).