1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone

C41H65NO3 — CID 58111086

About 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone

1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone (PubChem CID 58111086) has the molecular formula C41H65NO3 and a molecular weight of 619.98 g/mol. Its IUPAC name is 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone
• PubChem CID: 58111086
• Molecular Formula: C41H65NO3
• Molecular Weight: 619.98 g/mol
• Exact Mass: 619.50
• IUPAC Name: 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone
• SMILES: C=C(C)[C@@H]1C[C@@H](C(=O)C[C@@H]2C=CC(CN3CCOCC3)C2)C2CC[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]21
• InChI: InChI=1S/C41H65NO3/c1-26(2)30-24-31(33(43)23-27-8-9-28(22-27)25-42-18-20-45-21-19-42)29-12-16-40(6)32(37(29)30)10-11-35-39(5)15-14-36(44)38(3,4)34(39)13-17-41(35,40)7/h8-9,27-32,34-37,44H,1,10-25H2,2-7H3/t27-,28?,29?,30+,31-,32-,34+,35-,36+,37-,39+,40-,41-/m1/s1
• InChIKey: LQAFTHCZVQJTAE-QUFDEVJGSA-N
• XLogP: 8.34
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.98
LogP ≤ 5	8.34
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 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone?

The IUPAC name of 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone (CID 58111086) is 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone.

What is the SMILES notation for 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone?

The canonical SMILES for 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone is C=C(C)[C@@H]1C[C@@H](C(=O)C[C@@H]2C=CC(CN3CCOCC3)C2)C2CC[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]21.

What is the InChIKey of 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone?

The InChIKey is LQAFTHCZVQJTAE-QUFDEVJGSA-N. The full InChI is InChI=1S/C41H65NO3/c1-26(2)30-24-31(33(43)23-27-8-9-28(22-27)25-42-18-20-45-21-19-42)29-12-16-40(6)32(37(29)30)10-11-35-39(5)15-14-36(44)38(3,4)34(39)13-17-41(35,40)7/h8-9,27-32,34-37,44H,1,10-25H2,2-7H3/t27-,28?,29?,30+,31-,32-,34+,35-,36+,37-,39+,40-,41-/m1/s1.

What are the key properties of 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone?

1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone has a molecular weight of 619.98 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3-yl]-2-[(1R)-4-(morpholin-4-ylmethyl)cyclopent-2-en-1-yl]ethanone is sourced from PubChem (CID 58111086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).