2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate

C38H63NO3 — CID 66763325

About 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate

2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate (PubChem CID 66763325) has the molecular formula C38H63NO3 and a molecular weight of 581.93 g/mol. Its IUPAC name is 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate.

Molecular Properties

• Compound Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate
• PubChem CID: 66763325
• Molecular Formula: C38H63NO3
• Molecular Weight: 581.93 g/mol
• Exact Mass: 581.48
• IUPAC Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(CCOC(=O)CN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C38H63NO3/c1-26(2)27-13-18-38(21-24-42-32(41)25-39-22-9-8-10-23-39)20-19-36(6)28(33(27)38)11-12-30-35(5)16-15-31(40)34(3,4)29(35)14-17-37(30,36)7/h27-31,33,40H,1,8-25H2,2-7H3/t27-,28+,29-,30+,31-,33+,35-,36+,37+,38+/m0/s1
• InChIKey: HJROEMDINONIIZ-BCOHOQHLSA-N
• XLogP: 8.42
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.93
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate?

The IUPAC name of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate (CID 66763325) is 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate.

What is the SMILES notation for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate?

The canonical SMILES for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate is C=C(C)[C@@H]1CC[C@]2(CCOC(=O)CN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate?

The InChIKey is HJROEMDINONIIZ-BCOHOQHLSA-N. The full InChI is InChI=1S/C38H63NO3/c1-26(2)27-13-18-38(21-24-42-32(41)25-39-22-9-8-10-23-39)20-19-36(6)28(33(27)38)11-12-30-35(5)16-15-31(40)34(3,4)29(35)14-17-37(30,36)7/h27-31,33,40H,1,8-25H2,2-7H3/t27-,28+,29-,30+,31-,33+,35-,36+,37+,38+/m0/s1.

What are the key properties of 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate?

2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate has a molecular weight of 581.93 g/mol, XLogP of 8.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]ethyl 2-piperidin-1-ylacetate is sourced from PubChem (CID 66763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).