(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione

C27H37N3O3 — CID 11442344

IUPAC(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione
SMILESCCn1c2nc(=O)n(C)c(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C27H37N3O3/c1-5-30-21-13-16-6-7-17-19-8-9-22(31)26(19,2)11-10-20(17)27(16,3)14-15(21)12-18-23(30)28-25(33)29(4)24(18)32/h12,16-17,19-20,22,31H,5-11,13-14H2,1-4H3/t16-,17-,19-,20-,22-,26-,27-/m0/s1
InChIKeyJFYAONNPZSZKMY-OUMSZPJSSA-N
MW451.61 g/mol
LogP3.38
Rot. Bonds1

About (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione

(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione (PubChem CID 11442344) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione.

Molecular Properties

Compound Name(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione
PubChem CID11442344
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione
SMILESCCn1c2nc(=O)n(C)c(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C27H37N3O3/c1-5-30-21-13-16-6-7-17-19-8-9-22(31)26(19,2)11-10-20(17)27(16,3)14-15(21)12-18-23(30)28-25(33)29(4)24(18)32/h12,16-17,19-20,22,31H,5-11,13-14H2,1-4H3/t16-,17-,19-,20-,22-,26-,27-/m0/s1
InChIKeyJFYAONNPZSZKMY-OUMSZPJSSA-N
XLogP3.38
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione with MolForge

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Related Compounds

(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-14,18-dimethyl-7-phenyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
CID 11454795
(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
CID 11203034
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(1S,2S,5R,6S,9S,10S,13S)-1,5-dimethyl-16,18,20,21-tetrazahexacyclo[11.11.0.02,10.05,9.015,23.017,21]tetracosa-15,17,19,22-tetraen-6-ol
CID 92967293
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde
CID 10405130
(2Z)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 19615767
2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71833825
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132

Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione?
The IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione (CID 11442344) is (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione.
What is the SMILES notation for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione?
The canonical SMILES for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione is CCn1c2nc(=O)n(C)c(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2.
What is the InChIKey of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione?
The InChIKey is JFYAONNPZSZKMY-OUMSZPJSSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-30-21-13-16-6-7-17-19-8-9-22(31)26(19,2)11-10-20(17)27(16,3)14-15(21)12-18-23(30)28-25(33)29(4)24(18)32/h12,16-17,19-20,22,31H,5-11,13-14H2,1-4H3/t16-,17-,19-,20-,22-,26-,27-/m0/s1.
What are the key properties of (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione?
(1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione has a molecular weight of 451.61 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,18S,19S,22S,23R)-4-ethyl-19-hydroxy-8,14,18-trimethyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,10-triene-7,9-dione is sourced from PubChem (CID 11442344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).