(1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione

C26H29N3O5 — CID 100892181

About (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione

(1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione (PubChem CID 100892181) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione.

Molecular Properties

• Compound Name: (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
• PubChem CID: 100892181
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
• SMILES: CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1
• InChI: InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,27,30)/t17-,24-,25+,26+/m1/s1
• InChIKey: QCZUWKYBDIHUEP-PRFMUHPXSA-N
• XLogP: 2.33
• TPSA: 104.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione?

The IUPAC name of (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione (CID 100892181) is (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione.

What is the SMILES notation for (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione?

The canonical SMILES for (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione is CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1.

What is the InChIKey of (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione?

The InChIKey is QCZUWKYBDIHUEP-PRFMUHPXSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,27,30)/t17-,24-,25+,26+/m1/s1.

What are the key properties of (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione?

(1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione has a molecular weight of 463.53 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,17R,19R)-3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione is sourced from PubChem (CID 100892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).