5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid

C46H75NO8 — CID 143230098

About 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143230098) has the molecular formula C46H75NO8 and a molecular weight of 770.10 g/mol. Its IUPAC name is 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143230098
• Molecular Formula: C46H75NO8
• Molecular Weight: 770.10 g/mol
• Exact Mass: 769.55
• IUPAC Name: 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CCC2(COC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H75NO8/c1-28(2)29-17-22-46(27-53-37(51)42(10,11)47-38(52)55-39(3,4)5)24-23-44(13)30(36(29)46)15-16-32-43(12)20-19-33(41(8,9)31(43)18-21-45(32,44)14)54-35(50)26-40(6,7)25-34(48)49/h29-33,36H,1,15-27H2,2-14H3,(H,47,52)(H,48,49)/t29?,30?,31?,32?,33-,36?,43-,44+,45+,46?/m0/s1
• InChIKey: SFXABQKZHXSFKI-CELBPQNLSA-N
• XLogP: 10.29
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.10
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 143230098) is 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CCC2(COC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is SFXABQKZHXSFKI-CELBPQNLSA-N. The full InChI is InChI=1S/C46H75NO8/c1-28(2)29-17-22-46(27-53-37(51)42(10,11)47-38(52)55-39(3,4)5)24-23-44(13)30(36(29)46)15-16-32-43(12)20-19-33(41(8,9)31(43)18-21-45(32,44)14)54-35(50)26-40(6,7)25-34(48)49/h29-33,36H,1,15-27H2,2-14H3,(H,47,52)(H,48,49)/t29?,30?,31?,32?,33-,36?,43-,44+,45+,46?/m0/s1.

What are the key properties of 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 770.10 g/mol, XLogP of 10.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143230098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).