methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate

C46H74N2O8 — CID 10747826

About methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate

methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate (PubChem CID 10747826) has the molecular formula C46H74N2O8 and a molecular weight of 783.10 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-4-methyl-1-oxopentan-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]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate
• PubChem CID: 10747826
• Molecular Formula: C46H74N2O8
• Molecular Weight: 783.10 g/mol
• Exact Mass: 782.54
• IUPAC Name: methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)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](CC(C)C)C(=O)OC)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H74N2O8/c1-26(2)24-32(38(50)54-12)47-40(52)45(11)35-17-20-44(10)34(42(35,8)19-18-36(45)56-29(7)49)15-14-31-37-30(28(5)6)16-21-46(37,23-22-43(31,44)9)41(53)48-33(25-27(3)4)39(51)55-13/h26-27,30-37H,5,14-25H2,1-4,6-13H3,(H,47,52)(H,48,53)/t30-,31+,32-,33-,34+,35+,36+,37+,42+,43+,44+,45-,46-/m0/s1
• InChIKey: HDNDZUJYSSMMNZ-KVVURWTASA-N
• XLogP: 7.96
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.10
LogP ≤ 5	7.96
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-4-methyl-1-oxopentan-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]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate (CID 10747826) is methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate.

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-4-methyl-1-oxopentan-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]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)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](CC(C)C)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-4-methyl-1-oxopentan-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]-4-methylpentanoate?

The InChIKey is HDNDZUJYSSMMNZ-KVVURWTASA-N. The full InChI is InChI=1S/C46H74N2O8/c1-26(2)24-32(38(50)54-12)47-40(52)45(11)35-17-20-44(10)34(42(35,8)19-18-36(45)56-29(7)49)15-14-31-37-30(28(5)6)16-21-46(37,23-22-43(31,44)9)41(53)48-33(25-27(3)4)39(51)55-13/h26-27,30-37H,5,14-25H2,1-4,6-13H3,(H,47,52)(H,48,53)/t30-,31+,32-,33-,34+,35+,36+,37+,42+,43+,44+,45-,46-/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-4-methyl-1-oxopentan-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]-4-methylpentanoate?

methyl (2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-[[(2S)-1-methoxy-4-methyl-1-oxopentan-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]-4-methylpentanoate has a molecular weight of 783.10 g/mol, XLogP of 7.96, 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-4-methyl-1-oxopentan-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]-4-methylpentanoate is sourced from PubChem (CID 10747826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).