5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C44H73NO4 — CID 147232046

About 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 147232046) has the molecular formula C44H73NO4 and a molecular weight of 680.07 g/mol. Its IUPAC name is 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 147232046
• Molecular Formula: C44H73NO4
• Molecular Weight: 680.07 g/mol
• Exact Mass: 679.55
• IUPAC Name: 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](CCNCC2CCCC2)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21
• InChI: InChI=1S/C44H73NO4/c1-28(2)32-24-30(19-23-45-27-29-12-10-11-13-29)31-16-21-43(8)33(39(31)32)14-15-35-42(7)20-18-36(41(5,6)34(42)17-22-44(35,43)9)49-38(48)26-40(3,4)25-37(46)47/h29-36,39,45H,1,10-27H2,2-9H3,(H,46,47)/t30-,31?,32+,33-,34+,35-,36+,39-,42+,43-,44-/m1/s1
• InChIKey: CJCJFNGWFWJDKK-QYZVPJFRSA-N
• XLogP: 10.47
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.07
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 147232046) is 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)[C@@H]1C[C@@H](CCNCC2CCCC2)C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21.

What is the InChIKey of 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is CJCJFNGWFWJDKK-QYZVPJFRSA-N. The full InChI is InChI=1S/C44H73NO4/c1-28(2)32-24-30(19-23-45-27-29-12-10-11-13-29)31-16-21-43(8)33(39(31)32)14-15-35-42(7)20-18-36(41(5,6)34(42)17-22-44(35,43)9)49-38(48)26-40(3,4)25-37(46)47/h29-36,39,45H,1,10-27H2,2-9H3,(H,46,47)/t30-,31?,32+,33-,34+,35-,36+,39-,42+,43-,44-/m1/s1.

What are the key properties of 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 680.07 g/mol, XLogP of 10.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-[2-(cyclopentylmethylamino)ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 147232046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).