[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate

C44H56Br2O4 — CID 90681082

IUPAC[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C44H56Br2O4/c1-26(2)31-19-22-42(6)36(50-39(48)28-11-15-30(46)16-12-28)25-44(8)32(37(31)42)17-18-34-41(5)23-21-35(40(3,4)33(41)20-24-43(34,44)7)49-38(47)27-9-13-29(45)14-10-27/h9-16,31-37H,1,17-25H2,2-8H3/t31-,32+,33-,34+,35-,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyCTHOJZZMDVRKHE-NHZDWENYSA-N
MW808.74 g/mol
LogP12.25
Rot. Bonds5

About [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate

[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate (PubChem CID 90681082) has the molecular formula C44H56Br2O4 and a molecular weight of 808.74 g/mol. Its IUPAC name is [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate.

Molecular Properties

Compound Name[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate
PubChem CID90681082
Molecular FormulaC44H56Br2O4
Molecular Weight808.74 g/mol
Exact Mass806.25
IUPAC Name[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C44H56Br2O4/c1-26(2)31-19-22-42(6)36(50-39(48)28-11-15-30(46)16-12-28)25-44(8)32(37(31)42)17-18-34-41(5)23-21-35(40(3,4)33(41)20-24-43(34,44)7)49-38(47)27-9-13-29(45)14-10-27/h9-16,31-37H,1,17-25H2,2-8H3/t31-,32+,33-,34+,35-,36-,37+,41-,42+,43+,44+/m0/s1
InChIKeyCTHOJZZMDVRKHE-NHZDWENYSA-N
XLogP12.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate?
The IUPAC name of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate (CID 90681082) is [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate.
What is the SMILES notation for [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate?
The canonical SMILES for [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate is C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate?
The InChIKey is CTHOJZZMDVRKHE-NHZDWENYSA-N. The full InChI is InChI=1S/C44H56Br2O4/c1-26(2)31-19-22-42(6)36(50-39(48)28-11-15-30(46)16-12-28)25-44(8)32(37(31)42)17-18-34-41(5)23-21-35(40(3,4)33(41)20-24-43(34,44)7)49-38(47)27-9-13-29(45)14-10-27/h9-16,31-37H,1,17-25H2,2-8H3/t31-,32+,33-,34+,35-,36-,37+,41-,42+,43+,44+/m0/s1.
What are the key properties of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate?
[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate has a molecular weight of 808.74 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4-(4-bromobenzoyl)oxy-3a,5a,5b,8,8,11a-hexamethyl-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] 4-bromobenzoate is sourced from PubChem (CID 90681082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).