(23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

C54H59N3O7-2 — CID 162936869

About (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

(23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (PubChem CID 162936869) has the molecular formula C54H59N3O7-2 and a molecular weight of 862.08 g/mol. Its IUPAC name is (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

Molecular Properties

• Compound Name: (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• PubChem CID: 162936869
• Molecular Formula: C54H59N3O7-2
• Molecular Weight: 862.08 g/mol
• Exact Mass: 861.44
• IUPAC Name: (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3[C@@H](C[C@H]3C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO
• InChI: InChI=1S/C54H59N3O7/c58-23-4-6-36-14-11-34-25-39(36)30-38-18-21-56-54(38)57-32-41-31-47-44(19-22-55-47)46(28-33-10-15-37-5-3-9-48(60)43(37)16-12-33)51(41)53(63)45(20-24-59)49(61)17-13-35-27-40(26-34)52(62)50(29-35)64-42-7-1-2-8-42/h3,5,9,11-12,14,16,18-19,21-22,25,27,29,31,33,42,45-46,51,56,58-60,62H,1-2,4,6-8,10,13,15,17,20,23-24,26,28,30,32H2/q-2/t33-,45+,46-,51+/m1/s1
• InChIKey: GKEBHKWNCQUGDX-SNGLGJQCSA-N
• XLogP: 9.36
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.08
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The IUPAC name of (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (CID 162936869) is (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

What is the SMILES notation for (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The canonical SMILES for (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc(CCCO)c(c2)Cc2cc[nH]c2[N-]CC2=Cc3[n-]ccc3[C@@H](C[C@H]3C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO.

What is the InChIKey of (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

The InChIKey is GKEBHKWNCQUGDX-SNGLGJQCSA-N. The full InChI is InChI=1S/C54H59N3O7/c58-23-4-6-36-14-11-34-25-39(36)30-38-18-21-56-54(38)57-32-41-31-47-44(19-22-55-47)46(28-33-10-15-37-5-3-9-48(60)43(37)16-12-33)51(41)53(63)45(20-24-59)49(61)17-13-35-27-40(26-34)52(62)50(29-35)64-42-7-1-2-8-42/h3,5,9,11-12,14,16,18-19,21-22,25,27,29,31,33,42,45-46,51,56,58-60,62H,1-2,4,6-8,10,13,15,17,20,23-24,26,28,30,32H2/q-2/t33-,45+,46-,51+/m1/s1.

What are the key properties of (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?

(23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione has a molecular weight of 862.08 g/mol, XLogP of 9.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is sourced from PubChem (CID 162936869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).