(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

C51H55N3O6-2 — CID 162992159

About (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione

(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (PubChem CID 162992159) has the molecular formula C51H55N3O6-2 and a molecular weight of 806.02 g/mol. Its IUPAC name is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

Molecular Properties

• Compound Name: (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• PubChem CID: 162992159
• Molecular Formula: C51H55N3O6-2
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.41
• IUPAC Name: (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)[C@@H]2CC[C@@H]([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3[C@@H](CCCCc3cccc(O)c3)[C@H]2C(=O)[C@H]1CCO
• InChI: InChI=1S/C51H55N3O6/c55-24-21-42-46(57)18-15-33-27-35(49(58)47(29-33)60-37-12-2-3-13-37)26-32-9-5-10-34(25-32)38-16-17-44(54-51-41(38)20-23-53-51)43-30-45-39(19-22-52-45)40(48(43)50(42)59)14-4-1-7-31-8-6-11-36(56)28-31/h5-6,8-11,19-20,22-23,25,27-30,37-38,40,42,44,48,53,55-56,58H,1-4,7,12-18,21,24,26H2/q-2/t38-,40+,42-,44+,48+/m0/s1
• InChIKey: QHDQNOGVXOSKQN-JEPRASRGSA-N
• XLogP: 9.89
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	9.89
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The IUPAC name of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione (CID 162992159) is (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione.

What is the SMILES notation for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The canonical SMILES for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)[C@@H]2CC[C@@H]([N-]c3[nH]ccc32)C2=Cc3[n-]ccc3[C@@H](CCCCc3cccc(O)c3)[C@H]2C(=O)[C@H]1CCO.

What is the InChIKey of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

The InChIKey is QHDQNOGVXOSKQN-JEPRASRGSA-N. The full InChI is InChI=1S/C51H55N3O6/c55-24-21-42-46(57)18-15-33-27-35(49(58)47(29-33)60-37-12-2-3-13-37)26-32-9-5-10-34(25-32)38-16-17-44(54-51-41(38)20-23-53-51)43-30-45-39(19-22-52-45)40(48(43)50(42)59)14-4-1-7-31-8-6-11-36(56)28-31/h5-6,8-11,19-20,22-23,25,27-30,37-38,40,42,44,48,53,55-56,58H,1-4,7,12-18,21,24,26H2/q-2/t38-,40+,42-,44+,48+/m0/s1.

What are the key properties of (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione?

(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione has a molecular weight of 806.02 g/mol, XLogP of 9.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione is sourced from PubChem (CID 162992159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).