[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate

C37H59NO4 — CID 53244383

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate (PubChem CID 53244383) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate
• PubChem CID: 53244383
• Molecular Formula: C37H59NO4
• Molecular Weight: 581.88 g/mol
• Exact Mass: 581.44
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCC3CCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C37H59NO4/c1-23(2)26-13-18-37(32(40)38-22-25-10-9-21-41-25)20-19-35(7)27(31(26)37)11-12-29-34(6)16-15-30(42-24(3)39)33(4,5)28(34)14-17-36(29,35)8/h25-31H,1,9-22H2,2-8H3,(H,38,40)/t25?,26?,27-,28+,29-,30+,31?,34+,35-,36-,37+/m1/s1
• InChIKey: XASRLLVOIQLYQY-ZTDPALHYSA-N
• XLogP: 7.87
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	7.87
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 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate (CID 53244383) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate is C=C(C)C1CC[C@]2(C(=O)NCC3CCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate?

The InChIKey is XASRLLVOIQLYQY-ZTDPALHYSA-N. The full InChI is InChI=1S/C37H59NO4/c1-23(2)26-13-18-37(32(40)38-22-25-10-9-21-41-25)20-19-35(7)27(31(26)37)11-12-29-34(6)16-15-30(42-24(3)39)33(4,5)28(34)14-17-36(29,35)8/h25-31H,1,9-22H2,2-8H3,(H,38,40)/t25?,26?,27-,28+,29-,30+,31?,34+,35-,36-,37+/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate has a molecular weight of 581.88 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-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] acetate is sourced from PubChem (CID 53244383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).