4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid

C42H69NO5 — CID 143669508

About 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid (PubChem CID 143669508) has the molecular formula C42H69NO5 and a molecular weight of 668.02 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid
• PubChem CID: 143669508
• Molecular Formula: C42H69NO5
• Molecular Weight: 668.02 g/mol
• Exact Mass: 667.52
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid
• SMILES: C=C(CNOC)OCC[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=C)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C42H69NO5/c1-27(2)30-15-20-42(23-24-47-29(4)26-43-46-12)22-21-40(10)31(35(30)42)13-14-33-39(9)18-17-34(48-28(3)25-37(5,6)36(44)45)38(7,8)32(39)16-19-41(33,40)11/h30-35,43H,1,3-4,13-26H2,2,5-12H3,(H,44,45)/t30-,31+,32-,33+,34-,35+,39-,40+,41+,42+/m0/s1
• InChIKey: XZVJJWNVYNVDAE-QDMGQGEMSA-N
• XLogP: 10.12
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.02
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid?

The IUPAC name of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid (CID 143669508) is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid.

What is the SMILES notation for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid?

The canonical SMILES for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid is C=C(CNOC)OCC[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=C)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid?

The InChIKey is XZVJJWNVYNVDAE-QDMGQGEMSA-N. The full InChI is InChI=1S/C42H69NO5/c1-27(2)30-15-20-42(23-24-47-29(4)26-43-46-12)22-21-40(10)31(35(30)42)13-14-33-39(9)18-17-34(48-28(3)25-37(5,6)36(44)45)38(7,8)32(39)16-19-41(33,40)11/h30-35,43H,1,3-4,13-26H2,2,5-12H3,(H,44,45)/t30-,31+,32-,33+,34-,35+,39-,40+,41+,42+/m0/s1.

What are the key properties of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid?

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid has a molecular weight of 668.02 g/mol, XLogP of 10.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[3-(methoxyamino)prop-1-en-2-yloxy]ethyl]-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]oxy]-2,2-dimethylpent-4-enoic acid is sourced from PubChem (CID 143669508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).