3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide

C52H72IO3P — CID 77105540

About 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide

3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide (PubChem CID 77105540) has the molecular formula C52H72IO3P and a molecular weight of 903.02 g/mol. Its IUPAC name is 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide
• PubChem CID: 77105540
• Molecular Formula: C52H72IO3P
• Molecular Weight: 903.02 g/mol
• Exact Mass: 902.43
• IUPAC Name: 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide
• SMILES: COC(=O)[C@]12CCC(C(C)C)C1C1CCC3[C@@]4(C)C[C@H](CCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)[C@@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.[I-]
• InChI: InChI=1S/C52H72O3P.HI/c1-36(2)41-28-31-52(47(54)55-8)33-32-50(6)42(45(41)52)26-27-44-49(5)35-37(46(53)48(3,4)43(49)29-30-51(44,50)7)19-18-34-56(38-20-12-9-13-21-38,39-22-14-10-15-23-39)40-24-16-11-17-25-40;/h9-17,20-25,36-37,41-46,53H,18-19,26-35H2,1-8H3;1H/q+1;/p-1/t37-,41?,42?,43?,44?,45?,46+,49-,50+,51+,52-;/m0./s1
• InChIKey: JRZKEOQIWJZEOZ-OLYKFUFDSA-M
• XLogP: 8.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.02
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide?

The IUPAC name of 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide (CID 77105540) is 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide.

What is the SMILES notation for 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide?

The canonical SMILES for 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide is COC(=O)[C@]12CCC(C(C)C)C1C1CCC3[C@@]4(C)C[C@H](CCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)[C@@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.[I-].

What is the InChIKey of 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide?

The InChIKey is JRZKEOQIWJZEOZ-OLYKFUFDSA-M. The full InChI is InChI=1S/C52H72O3P.HI/c1-36(2)41-28-31-52(47(54)55-8)33-32-50(6)42(45(41)52)26-27-44-49(5)35-37(46(53)48(3,4)43(49)29-30-51(44,50)7)19-18-34-56(38-20-12-9-13-21-38,39-22-14-10-15-23-39)40-24-16-11-17-25-40;/h9-17,20-25,36-37,41-46,53H,18-19,26-35H2,1-8H3;1H/q+1;/p-1/t37-,41?,42?,43?,44?,45?,46+,49-,50+,51+,52-;/m0./s1.

What are the key properties of 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide?

3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide has a molecular weight of 903.02 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3aS,5aR,5bR,9R,10S,11aR)-9-hydroxy-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium iodide is sourced from PubChem (CID 77105540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).