(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione

C27H39NO3 — CID 163026957

IUPAC(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@H]3C(=O)N2C1
InChIInChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3/t14-,15+,18+,19+,20+,21-,22-,23-,24-,25+,27-/m0/s1
InChIKeyJRKNTCDSHHKHTC-DLCJTMOXSA-N
MW425.61 g/mol
LogP4.22
Rot. Bonds

About (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione

(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione (PubChem CID 163026957) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione.

Molecular Properties

Compound Name(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
PubChem CID163026957
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione
SMILESC[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@H]3C(=O)N2C1
InChIInChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3/t14-,15+,18+,19+,20+,21-,22-,23-,24-,25+,27-/m0/s1
InChIKeyJRKNTCDSHHKHTC-DLCJTMOXSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The IUPAC name of (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione (CID 163026957) is (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione.
What is the SMILES notation for (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The canonical SMILES for (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione is C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@H]3C(=O)N2C1.
What is the InChIKey of (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
The InChIKey is JRKNTCDSHHKHTC-DLCJTMOXSA-N. The full InChI is InChI=1S/C27H39NO3/c1-14-4-7-22-15(2)18-5-6-19-20(24(18)26(31)28(22)13-14)12-21-25(19)23(30)11-16-10-17(29)8-9-27(16,21)3/h10,14-15,18-25,30H,4-9,11-13H2,1-3H3/t14-,15+,18+,19+,20+,21-,22-,23-,24-,25+,27-/m0/s1.
What are the key properties of (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione?
(1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione has a molecular weight of 425.61 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S,10R,11R,14R,15R,16S,23R,24S)-16-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-ene-3,20-dione is sourced from PubChem (CID 163026957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).