(2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid

C42H70N2O7 — CID 67781896

About (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid (PubChem CID 67781896) has the molecular formula C42H70N2O7 and a molecular weight of 715.03 g/mol. Its IUPAC name is (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 67781896
• Molecular Formula: C42H70N2O7
• Molecular Weight: 715.03 g/mol
• Exact Mass: 714.52
• IUPAC Name: (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H70N2O7/c1-26(25-45)28-16-21-42(37(51)43-24-12-10-8-9-11-13-33(48)44-35(27(2)46)36(49)50)23-22-40(6)29(34(28)42)14-15-31-39(5)19-18-32(47)38(3,4)30(39)17-20-41(31,40)7/h27-32,34-35,45-47H,1,8-25H2,2-7H3,(H,43,51)(H,44,48)(H,49,50)/t27-,28+,29-,30+,31?,32+,34-,35+,39+,40-,41-,42+/m1/s1
• InChIKey: YTLGVAPHLOWTAZ-PCMVXZIFSA-N
• XLogP: 6.38
• TPSA: 156.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
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 (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid (CID 67781896) is (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid is C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid?

The InChIKey is YTLGVAPHLOWTAZ-PCMVXZIFSA-N. The full InChI is InChI=1S/C42H70N2O7/c1-26(25-45)28-16-21-42(37(51)43-24-12-10-8-9-11-13-33(48)44-35(27(2)46)36(49)50)23-22-40(6)29(34(28)42)14-15-31-39(5)19-18-32(47)38(3,4)30(39)17-20-41(31,40)7/h27-32,34-35,45-47H,1,8-25H2,2-7H3,(H,43,51)(H,44,48)(H,49,50)/t27-,28+,29-,30+,31?,32+,34-,35+,39+,40-,41-,42+/m1/s1.

What are the key properties of (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid?

(2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid has a molecular weight of 715.03 g/mol, XLogP of 6.38, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 67781896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).