[(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate

C32H51BrO3 — CID 143563742

About [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate

[(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate (PubChem CID 143563742) has the molecular formula C32H51BrO3 and a molecular weight of 563.66 g/mol. Its IUPAC name is [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate.

Molecular Properties

• Compound Name: [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate
• PubChem CID: 143563742
• Molecular Formula: C32H51BrO3
• Molecular Weight: 563.66 g/mol
• Exact Mass: 562.30
• IUPAC Name: [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate
• SMILES: C=C(C)C1CCC2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CBr)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C32H51BrO3/c1-20(2)21-10-15-32(19-34)17-16-30(6)22(27(21)32)8-9-24-29(5)13-12-25(36-26(35)18-33)28(3,4)23(29)11-14-31(24,30)7/h21-25,27,34H,1,8-19H2,2-7H3/t21?,22?,23?,24?,25-,27?,29-,30+,31+,32?/m0/s1
• InChIKey: LIZFMLJQXZZACU-ZNKNRECSSA-N
• XLogP: 7.94
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate?

The IUPAC name of [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate (CID 143563742) is [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate.

What is the SMILES notation for [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate?

The canonical SMILES for [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate is C=C(C)C1CCC2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CBr)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate?

The InChIKey is LIZFMLJQXZZACU-ZNKNRECSSA-N. The full InChI is InChI=1S/C32H51BrO3/c1-20(2)21-10-15-32(19-34)17-16-30(6)22(27(21)32)8-9-24-29(5)13-12-25(36-26(35)18-33)28(3,4)23(29)11-14-31(24,30)7/h21-25,27,34H,1,8-19H2,2-7H3/t21?,22?,23?,24?,25-,27?,29-,30+,31+,32?/m0/s1.

What are the key properties of [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate?

[(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate has a molecular weight of 563.66 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR,5bR,9S,11aR)-3a-(hydroxymethyl)-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] 2-bromoacetate is sourced from PubChem (CID 143563742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).