[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate

C51H90O5 — CID 101391496

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate (PubChem CID 101391496) has the molecular formula C51H90O5 and a molecular weight of 783.28 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate
• PubChem CID: 101391496
• Molecular Formula: C51H90O5
• Molecular Weight: 783.28 g/mol
• Exact Mass: 782.68
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(O)COC(O)CCCCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C51H90O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(53)55-36-40(52)46(54)56-43-30-32-49(7)41(47(43,4)5)29-33-51(9)42(49)27-26-39-45-38(37(2)3)28-31-48(45,6)34-35-50(39,51)8/h38-45,52-53H,2,10-36H2,1,3-9H3/t38-,39+,40?,41-,42+,43-,44?,45+,48+,49-,50+,51+/m0/s1
• InChIKey: XCHIWODENZEVFE-UPYVADQHSA-N
• XLogP: 13.53
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.28
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate?

The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate (CID 101391496) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate.

What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate?

The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(O)COC(O)CCCCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate?

The InChIKey is XCHIWODENZEVFE-UPYVADQHSA-N. The full InChI is InChI=1S/C51H90O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-44(53)55-36-40(52)46(54)56-43-30-32-49(7)41(47(43,4)5)29-33-51(9)42(49)27-26-39-45-38(37(2)3)28-31-48(45,6)34-35-50(39,51)8/h38-45,52-53H,2,10-36H2,1,3-9H3/t38-,39+,40?,41-,42+,43-,44?,45+,48+,49-,50+,51+/m0/s1.

What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate?

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate has a molecular weight of 783.28 g/mol, XLogP of 13.53, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-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]chrysen-9-yl] 2-hydroxy-3-(1-hydroxyoctadecoxy)propanoate is sourced from PubChem (CID 101391496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).