methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate

C52H70N2O8 — CID 10533589

About methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10533589) has the molecular formula C52H70N2O8 and a molecular weight of 851.14 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 10533589
• Molecular Formula: C52H70N2O8
• Molecular Weight: 851.14 g/mol
• Exact Mass: 850.51
• IUPAC Name: methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)N[C@@H](Cc6ccccc6)C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C52H70N2O8/c1-32(2)36-22-27-52(47(59)54-39(45(57)61-9)31-35-18-14-11-15-19-35)29-28-49(5)37(43(36)52)20-21-40-48(4)25-24-42(62-33(3)55)51(7,41(48)23-26-50(40,49)6)46(58)53-38(44(56)60-8)30-34-16-12-10-13-17-34/h10-19,36-43H,1,20-31H2,2-9H3,(H,53,58)(H,54,59)/t36-,37+,38-,39-,40+,41+,42+,43+,48+,49+,50+,51-,52-/m0/s1
• InChIKey: HOGFNGWVCTUSCO-CPGOJBIKSA-N
• XLogP: 8.36
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.14
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate (CID 10533589) is methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C(=O)N[C@@H](Cc6ccccc6)C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is HOGFNGWVCTUSCO-CPGOJBIKSA-N. The full InChI is InChI=1S/C52H70N2O8/c1-32(2)36-22-27-52(47(59)54-39(45(57)61-9)31-35-18-14-11-15-19-35)29-28-49(5)37(43(36)52)20-21-40-48(4)25-24-42(62-33(3)55)51(7,41(48)23-26-50(40,49)6)46(58)53-38(44(56)60-8)30-34-16-12-10-13-17-34/h10-19,36-43H,1,20-31H2,2-9H3,(H,53,58)(H,54,59)/t36-,37+,38-,39-,40+,41+,42+,43+,48+,49+,50+,51-,52-/m0/s1.

What are the key properties of methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 851.14 g/mol, XLogP of 8.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10533589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).