2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid

C40H56O6 — CID 163071642

About 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid

2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid (PubChem CID 163071642) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid
• PubChem CID: 163071642
• Molecular Formula: C40H56O6
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.41
• IUPAC Name: 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid
• SMILES: C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)C(CC[C@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H56O6/c1-24(2)26-15-20-40(23-45-25(3)41)22-21-38(7)29(33(26)40)13-14-31-37(6)18-17-32(36(4,5)30(37)16-19-39(31,38)8)46-35(44)28-12-10-9-11-27(28)34(42)43/h9-12,26,29-33H,1,13-23H2,2-8H3,(H,42,43)/t26-,29?,30+,31+,32+,33-,37-,38-,39-,40+/m1/s1
• InChIKey: LTSNJOBYKAGBLS-IGUKYWRNSA-N
• XLogP: 9.13
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
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 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid (CID 163071642) is 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid is C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)C(CC[C@H]4[C@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid?

The InChIKey is LTSNJOBYKAGBLS-IGUKYWRNSA-N. The full InChI is InChI=1S/C40H56O6/c1-24(2)26-15-20-40(23-45-25(3)41)22-21-38(7)29(33(26)40)13-14-31-37(6)18-17-32(36(4,5)30(37)16-19-39(31,38)8)46-35(44)28-12-10-9-11-27(28)34(42)43/h9-12,26,29-33H,1,13-23H2,2-8H3,(H,42,43)/t26-,29?,30+,31+,32+,33-,37-,38-,39-,40+/m1/s1.

What are the key properties of 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid?

2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid has a molecular weight of 632.88 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3aR,5aR,5bR,7aR,9S,11aS,11bS,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-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]oxycarbonyl]benzoic acid is sourced from PubChem (CID 163071642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).