benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C37H54O5 — CID 45139148

About benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 45139148) has the molecular formula C37H54O5 and a molecular weight of 578.83 g/mol. Its IUPAC name is benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 45139148
• Molecular Formula: C37H54O5
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.40
• IUPAC Name: benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(CO)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C37H54O5/c1-24(21-38)26-13-18-37(32(41)42-22-25-9-7-6-8-10-25)20-19-35(4)27(31(26)37)11-12-29-33(2)16-15-30(40)34(3,23-39)28(33)14-17-36(29,35)5/h6-10,26-31,38-40H,1,11-23H2,2-5H3/t26?,27?,28-,29?,30?,31?,33+,34+,35-,36-,37+/m1/s1
• InChIKey: SMBKZUUNISRUKS-PWFJJVKESA-N
• XLogP: 6.69
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 45139148) is benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(CO)C1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is SMBKZUUNISRUKS-PWFJJVKESA-N. The full InChI is InChI=1S/C37H54O5/c1-24(21-38)26-13-18-37(32(41)42-22-25-9-7-6-8-10-25)20-19-35(4)27(31(26)37)11-12-29-33(2)16-15-30(40)34(3,23-39)28(33)14-17-36(29,35)5/h6-10,26-31,38-40H,1,11-23H2,2-5H3/t26?,27?,28-,29?,30?,31?,33+,34+,35-,36-,37+/m1/s1.

What are the key properties of benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 578.83 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 45139148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).