(1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol

C27H43NO2 — CID 162907941

About (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol

(1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol (PubChem CID 162907941) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol.

Molecular Properties

• Compound Name: (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol
• PubChem CID: 162907941
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol
• SMILES: C[C@@H]1CC[C@H]2[C@H](C)C3=C(CN2C1)[C@@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]24C)[C@@H]1CC3
• InChI: InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23-,24-,25+,26-,27-/m1/s1
• InChIKey: OEJGVNMSFPGDPP-VLBNVIFKSA-N
• XLogP: 4.63
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol?

The IUPAC name of (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol (CID 162907941) is (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol.

What is the SMILES notation for (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol?

The canonical SMILES for (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol is C[C@@H]1CC[C@H]2[C@H](C)C3=C(CN2C1)[C@@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]24C)[C@@H]1CC3.

What is the InChIKey of (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol?

The InChIKey is OEJGVNMSFPGDPP-VLBNVIFKSA-N. The full InChI is InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23-,24-,25+,26-,27-/m1/s1.

What are the key properties of (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol?

(1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol has a molecular weight of 413.65 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,10R,14S,15S,17R,18S,20S,23R,24R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol is sourced from PubChem (CID 162907941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).