4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid

C44H72N2O5 — CID 143669249

About 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid

4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid (PubChem CID 143669249) has the molecular formula C44H72N2O5 and a molecular weight of 709.07 g/mol. Its IUPAC name is 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid
• PubChem CID: 143669249
• Molecular Formula: C44H72N2O5
• Molecular Weight: 709.07 g/mol
• Exact Mass: 708.54
• IUPAC Name: 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CCC2(CC(=O)N[C@H]3CC[C@H](N(C)C)C3)CC[C@]3(C)[C@H](CC[C@@H]4C5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H72N2O5/c1-27(2)30-16-21-44(25-35(47)45-28-12-13-29(24-28)46(10)11)23-22-42(8)31(37(30)44)14-15-33-41(7)19-18-34(51-36(48)26-39(3,4)38(49)50)40(5,6)32(41)17-20-43(33,42)9/h28-34,37H,1,12-26H2,2-11H3,(H,45,47)(H,49,50)/t28-,29-,30-,31+,32-,33+,34-,37+,41?,42+,43+,44?/m0/s1
• InChIKey: WWVZDBONMUBYGU-DFIQNHMASA-N
• XLogP: 9.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.07
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
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 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid (CID 143669249) is 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CCC2(CC(=O)N[C@H]3CC[C@H](N(C)C)C3)CC[C@]3(C)[C@H](CC[C@@H]4C5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid?

The InChIKey is WWVZDBONMUBYGU-DFIQNHMASA-N. The full InChI is InChI=1S/C44H72N2O5/c1-27(2)30-16-21-44(25-35(47)45-28-12-13-29(24-28)46(10)11)23-22-42(8)31(37(30)44)14-15-33-41(7)19-18-34(51-36(48)26-39(3,4)38(49)50)40(5,6)32(41)17-20-43(33,42)9/h28-34,37H,1,12-26H2,2-11H3,(H,45,47)(H,49,50)/t28-,29-,30-,31+,32-,33+,34-,37+,41?,42+,43+,44?/m0/s1.

What are the key properties of 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid?

4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid has a molecular weight of 709.07 g/mol, XLogP of 9.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-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-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143669249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).