4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

C50H77ClN2O5 — CID 130282169

About 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate

4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (PubChem CID 130282169) has the molecular formula C50H77ClN2O5 and a molecular weight of 821.63 g/mol. Its IUPAC name is 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• PubChem CID: 130282169
• Molecular Formula: C50H77ClN2O5
• Molecular Weight: 821.63 g/mol
• Exact Mass: 820.55
• IUPAC Name: 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)C5CC[C@@]4(C)C3CCC2(CCN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C50H77ClN2O5/c1-32(2)43-39(54)29-50(25-26-53(28-27-52(11)12)31-34-13-15-35(51)16-14-34)24-20-38-36(44(43)50)17-18-41-48(9)23-21-40(33(3)37(48)19-22-49(38,41)10)57-42(55)30-47(7,8)45(56)58-46(4,5)6/h13-16,32-33,36-38,40-41H,17-31H2,1-12H3/t33?,36?,37?,38?,40?,41?,48?,49-,50?/m0/s1
• InChIKey: ZFEJHIIQCFWVDX-DPOMODOFSA-N
• XLogP: 10.96
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.63
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The IUPAC name of 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate (CID 130282169) is 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The canonical SMILES for 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)OC(C)(C)C)C(C)C5CC[C@@]4(C)C3CCC2(CCN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

The InChIKey is ZFEJHIIQCFWVDX-DPOMODOFSA-N. The full InChI is InChI=1S/C50H77ClN2O5/c1-32(2)43-39(54)29-50(25-26-53(28-27-52(11)12)31-34-13-15-35(51)16-14-34)24-20-38-36(44(43)50)17-18-41-48(9)23-21-40(33(3)37(48)19-22-49(38,41)10)57-42(55)30-47(7,8)45(56)58-46(4,5)6/h13-16,32-33,36-38,40-41H,17-31H2,1-12H3/t33?,36?,37?,38?,40?,41?,48?,49-,50?/m0/s1.

What are the key properties of 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate?

4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate has a molecular weight of 821.63 g/mol, XLogP of 10.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(5bS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 1-O-tert-butyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 130282169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).