[(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate

C39H58O5 — CID 162201673

About [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate

[(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate (PubChem CID 162201673) has the molecular formula C39H58O5 and a molecular weight of 606.89 g/mol. Its IUPAC name is [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate
• PubChem CID: 162201673
• Molecular Formula: C39H58O5
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.43
• IUPAC Name: [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate
• SMILES: CC(=O)CCC(=O)[C@]12CCC(C(C)C)C1C1CCC3[C@@]4(C)CC[C@@H](OC(=O)c5ccco5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C39H58O5/c1-24(2)26-15-20-39(31(41)14-11-25(3)40)22-21-37(7)27(33(26)39)12-13-30-36(6)18-17-32(44-34(42)28-10-9-23-43-28)35(4,5)29(36)16-19-38(30,37)8/h9-10,23-24,26-27,29-30,32-33H,11-22H2,1-8H3/t26?,27?,29?,30?,32-,33?,36+,37-,38-,39-/m1/s1
• InChIKey: GROPBIFKJOQWBG-BRGOGHPCSA-N
• XLogP: 9.48
• TPSA: 73.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate?

The IUPAC name of [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate (CID 162201673) is [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate.

What is the SMILES notation for [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate?

The canonical SMILES for [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate is CC(=O)CCC(=O)[C@]12CCC(C(C)C)C1C1CCC3[C@@]4(C)CC[C@@H](OC(=O)c5ccco5)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate?

The InChIKey is GROPBIFKJOQWBG-BRGOGHPCSA-N. The full InChI is InChI=1S/C39H58O5/c1-24(2)26-15-20-39(31(41)14-11-25(3)40)22-21-37(7)27(33(26)39)12-13-30-36(6)18-17-32(44-34(42)28-10-9-23-43-28)35(4,5)29(36)16-19-38(30,37)8/h9-10,23-24,26-27,29-30,32-33H,11-22H2,1-8H3/t26?,27?,29?,30?,32-,33?,36+,37-,38-,39-/m1/s1.

What are the key properties of [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate?

[(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate has a molecular weight of 606.89 g/mol, XLogP of 9.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(4-oxopentanoyl)-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] furan-2-carboxylate is sourced from PubChem (CID 162201673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).