methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate

C43H71N3O6 — CID 66552335

About methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate

methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate (PubChem CID 66552335) has the molecular formula C43H71N3O6 and a molecular weight of 726.06 g/mol. Its IUPAC name is methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate
• PubChem CID: 66552335
• Molecular Formula: C43H71N3O6
• Molecular Weight: 726.06 g/mol
• Exact Mass: 725.53
• IUPAC Name: methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H71N3O6/c1-27(2)28-18-23-43(38(51)45-26-12-10-9-11-13-35(49)46-30(37(50)52-8)15-17-34(44)48)25-24-41(6)29(36(28)43)14-16-32-40(5)21-20-33(47)39(3,4)31(40)19-22-42(32,41)7/h28-33,36,47H,1,9-26H2,2-8H3,(H2,44,48)(H,45,51)(H,46,49)/t28-,29+,30-,31-,32+,33-,36+,40-,41+,42+,43-/m0/s1
• InChIKey: PLXUWRNRAMXMRZ-KQJCBHOOSA-N
• XLogP: 6.99
• TPSA: 147.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.06
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate?

The IUPAC name of methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate (CID 66552335) is methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate?

The canonical SMILES for methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate?

The InChIKey is PLXUWRNRAMXMRZ-KQJCBHOOSA-N. The full InChI is InChI=1S/C43H71N3O6/c1-27(2)28-18-23-43(38(51)45-26-12-10-9-11-13-35(49)46-30(37(50)52-8)15-17-34(44)48)25-24-41(6)29(36(28)43)14-16-32-40(5)21-20-33(47)39(3,4)31(40)19-22-42(32,41)7/h28-33,36,47H,1,9-26H2,2-8H3,(H2,44,48)(H,45,51)(H,46,49)/t28-,29+,30-,31-,32+,33-,36+,40-,41+,42+,43-/m0/s1.

What are the key properties of methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate?

methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate has a molecular weight of 726.06 g/mol, XLogP of 6.99, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]heptanoylamino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 66552335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).