3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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

C53H72O4P+ — CID 155515989

IUPAC3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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
SMILESCC(=O)O[C@H]1C(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C53H71O4P/c1-36(2)42-28-31-53(48(55)56)33-32-51(7)43(46(42)53)26-27-45-50(6)35-38(47(57-37(3)54)49(4,5)44(50)29-30-52(45,51)8)19-18-34-58(39-20-12-9-13-21-39,40-22-14-10-15-23-40)41-24-16-11-17-25-41/h9-17,20-25,36,38,42-47H,18-19,26-35H2,1-8H3/p+1/t38?,42-,43+,44-,45+,46+,47-,50-,51+,52+,53-/m0/s1
InChIKeyJQIJBJQAMULRMS-AUQBPCCLSA-O
MW804.13 g/mol
LogP11.74
Rot. Bonds10

About 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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

3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 (PubChem CID 155515989) has the molecular formula C53H72O4P+ and a molecular weight of 804.13 g/mol. Its IUPAC name is 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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.

Molecular Properties

Compound Name3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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
PubChem CID155515989
Molecular FormulaC53H72O4P+
Molecular Weight804.13 g/mol
Exact Mass803.52
IUPAC Name3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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
SMILESCC(=O)O[C@H]1C(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C53H71O4P/c1-36(2)42-28-31-53(48(55)56)33-32-51(7)43(46(42)53)26-27-45-50(6)35-38(47(57-37(3)54)49(4,5)44(50)29-30-52(45,51)8)19-18-34-58(39-20-12-9-13-21-39,40-22-14-10-15-23-40)41-24-16-11-17-25-41/h9-17,20-25,36,38,42-47H,18-19,26-35H2,1-8H3/p+1/t38?,42-,43+,44-,45+,46+,47-,50-,51+,52+,53-/m0/s1
InChIKeyJQIJBJQAMULRMS-AUQBPCCLSA-O
XLogP11.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.13
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 with MolForge

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Related Compounds

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
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-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]chrysene-3a-carboxylic acid
CID 138596638
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-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-3a-yl]-2-oxoacetic acid
CID 163733284
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
[(1S,3aR,5aR,5bS,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 125032698
[(1S,3aR,5aR,5bR,7aR,9S,10Z,11aR,11bS,13aR,13bR)-10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 125032700
methyl 9-hydroxy-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]chrysene-3a-carboxylate
CID 123242882
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-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-9-yl] acetate
CID 88915573
2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium
CID 155811915

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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?
The IUPAC name of 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 (CID 155515989) is 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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.
What is the SMILES notation for 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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?
The canonical SMILES for 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 is CC(=O)O[C@H]1C(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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?
The InChIKey is JQIJBJQAMULRMS-AUQBPCCLSA-O. The full InChI is InChI=1S/C53H71O4P/c1-36(2)42-28-31-53(48(55)56)33-32-51(7)43(46(42)53)26-27-45-50(6)35-38(47(57-37(3)54)49(4,5)44(50)29-30-52(45,51)8)19-18-34-58(39-20-12-9-13-21-39,40-22-14-10-15-23-40)41-24-16-11-17-25-41/h9-17,20-25,36,38,42-47H,18-19,26-35H2,1-8H3/p+1/t38?,42-,43+,44-,45+,46+,47-,50-,51+,52+,53-/m0/s1.
What are the key properties of 3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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?
3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 has a molecular weight of 804.13 g/mol, XLogP of 11.74, 10 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,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-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 is sourced from PubChem (CID 155515989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).