cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C45H67NO4 — CID 145361773

About cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 145361773) has the molecular formula C45H67NO4 and a molecular weight of 686.03 g/mol. Its IUPAC name is cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 145361773
• Molecular Formula: C45H67NO4
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.51
• IUPAC Name: cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CC1(C2CC[C@]3(N)CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)OCc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C23)CC1
• InChI: InChI=1S/C45H67NO4/c1-39(2)31(37(47)49-27-28-12-10-9-11-13-28)26-32(39)38(48)50-35-18-19-42(6)33(40(35,3)4)17-20-44(8)34(42)15-14-30-36-29(41(5)22-23-41)16-21-45(36,46)25-24-43(30,44)7/h9-13,29-36H,14-27,46H2,1-8H3/t29?,30-,31+,32-,33+,34?,35+,36?,42+,43-,44-,45+/m1/s1
• InChIKey: HMLLCMDWMCDDAK-FZKOWKSKSA-N
• XLogP: 9.90
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 145361773) is cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is CC1(C2CC[C@]3(N)CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)OCc8ccccc8)C7(C)C)C(C)(C)[C@@H]6CC[C@]54C)C23)CC1.

What is the InChIKey of cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is HMLLCMDWMCDDAK-FZKOWKSKSA-N. The full InChI is InChI=1S/C45H67NO4/c1-39(2)31(37(47)49-27-28-12-10-9-11-13-28)26-32(39)38(48)50-35-18-19-42(6)33(40(35,3)4)17-20-44(8)34(42)15-14-30-36-29(41(5)22-23-41)16-21-45(36,46)25-24-43(30,44)7/h9-13,29-36H,14-27,46H2,1-8H3/t29?,30-,31+,32-,33+,34?,35+,36?,42+,43-,44-,45+/m1/s1.

What are the key properties of cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 686.03 g/mol, XLogP of 9.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,13aR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 145361773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).