cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C52H76N2O7 — CID 135280352

About cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 135280352) has the molecular formula C52H76N2O7 and a molecular weight of 841.19 g/mol. Its IUPAC name is cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 135280352
• Molecular Formula: C52H76N2O7
• Molecular Weight: 841.19 g/mol
• Exact Mass: 840.57
• IUPAC Name: cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)[C@H](C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NC(=O)C(C)(C)C)CC1=O
• InChI: InChI=1S/C52H76N2O7/c1-30(2)40-37(55)28-52(54-45(59)48(9,10)53-44(58)46(4,5)6)26-25-50(12)34(41(40)52)19-20-39-49(11)23-22-38(31(3)33(49)21-24-51(39,50)13)61-43(57)36-27-35(47(36,7)8)42(56)60-29-32-17-15-14-16-18-32/h14-18,30-31,33-36,38-39H,19-29H2,1-13H3,(H,53,58)(H,54,59)/t31-,33?,34-,35+,36-,38+,39?,49+,50-,51-,52-/m1/s1
• InChIKey: ANFASXHJYUKTCK-VHOIPBSRSA-N
• XLogP: 9.70
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.19
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 135280352) is cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

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

The canonical SMILES for cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)[C@H](C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)C(C)(C)NC(=O)C(C)(C)C)CC1=O.

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

The InChIKey is ANFASXHJYUKTCK-VHOIPBSRSA-N. The full InChI is InChI=1S/C52H76N2O7/c1-30(2)40-37(55)28-52(54-45(59)48(9,10)53-44(58)46(4,5)6)26-25-50(12)34(41(40)52)19-20-39-49(11)23-22-38(31(3)33(49)21-24-51(39,50)13)61-43(57)36-27-35(47(36,7)8)42(56)60-29-32-17-15-14-16-18-32/h14-18,30-31,33-36,38-39H,19-29H2,1-13H3,(H,53,58)(H,54,59)/t31-,33?,34-,35+,36-,38+,39?,49+,50-,51-,52-/m1/s1.

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

cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 841.19 g/mol, XLogP of 9.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(2,2-dimethylpropanoylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 135280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).