(1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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

C51H53N3O5 — CID 162932807

About (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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

(1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 162932807) has the molecular formula C51H53N3O5 and a molecular weight of 788.00 g/mol. Its IUPAC name is (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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: (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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: 162932807
• Molecular Formula: C51H53N3O5
• Molecular Weight: 788.00 g/mol
• Exact Mass: 787.40
• IUPAC Name: (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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](Nc3[nH]ccc32)C2=Cc3[nH]ccc3[C@@H](C[C@@H]3C=Cc4c(O)cccc4CC3)[C@@H]2C(=O)C1
• InChI: InChI=1S/C51H53N3O5/c55-36-15-12-32-25-35(50(58)48(27-32)59-37-8-1-2-9-37)24-31-5-3-7-34(23-31)38-17-18-44(54-51-41(38)20-22-53-51)43-29-45-40(19-21-52-45)42(49(43)47(57)28-36)26-30-11-14-33-6-4-10-46(56)39(33)16-13-30/h3-7,10,13,16,19-23,25,27,29-30,37-38,42,44,49,52-54,56,58H,1-2,8-9,11-12,14-15,17-18,24,26,28H2/t30-,38-,42+,44-,49-/m0/s1
• InChIKey: UWANJGYQSMYLQJ-LPDKLCSRSA-N
• XLogP: 10.31
• TPSA: 127.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.00
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 162932807) is (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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](Nc3[nH]ccc32)C2=Cc3[nH]ccc3[C@@H](C[C@@H]3C=Cc4c(O)cccc4CC3)[C@@H]2C(=O)C1.

What is the InChIKey of (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 UWANJGYQSMYLQJ-LPDKLCSRSA-N. The full InChI is InChI=1S/C51H53N3O5/c55-36-15-12-32-25-35(50(58)48(27-32)59-37-8-1-2-9-37)24-31-5-3-7-34(23-31)38-17-18-44(54-51-41(38)20-22-53-51)43-29-45-40(19-21-52-45)42(49(43)47(57)28-36)26-30-11-14-33-6-4-10-46(56)39(33)16-13-30/h3-7,10,13,16,19-23,25,27,29-30,37-38,42,44,49,52-54,56,58H,1-2,8-9,11-12,14-15,17-18,24,26,28H2/t30-,38-,42+,44-,49-/m0/s1.

What are the key properties of (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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?

(1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 788.00 g/mol, XLogP of 10.31, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S,27S)-18-cyclopentyloxy-19-hydroxy-9-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-5,31,33-triazaheptacyclo[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 162932807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).