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

C27H43NO2 — CID 162940928

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

(1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol (PubChem CID 162940928) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol.

Molecular Properties

• Compound Name: (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
• PubChem CID: 162940928
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
• SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC=C5C[C@H](O)CC[C@@]54C)[C@H]3CC[C@@H]1[C@]2(C)O
• InChI: InChI=1S/C27H43NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h5,16,18-25,29-30H,4,6-15H2,1-3H3/t16-,18+,19+,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: YRLBRLSLZIRTGX-ZCMLLJBOSA-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,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol?

The IUPAC name of (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol (CID 162940928) is (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol.

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

The canonical SMILES for (1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol is C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC=C5C[C@H](O)CC[C@@]54C)[C@H]3CC[C@@H]1[C@]2(C)O.

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

The InChIKey is YRLBRLSLZIRTGX-ZCMLLJBOSA-N. The full InChI is InChI=1S/C27H43NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h5,16,18-25,29-30H,4,6-15H2,1-3H3/t16-,18+,19+,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1.

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

(1R,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-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,2S,6S,9S,10S,11S,14R,15S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol is sourced from PubChem (CID 162940928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).