(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid

C35H45NO4 — CID 71506839

IUPAC(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C22H27NO2.C13H18O2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1,11,13,16-18,24H,5-10,12H2,2-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t16-,17+,18+,20+,21+,22+;/m1./s1
InChIKeyBQZCQRANXDLIEX-HUOQUVLESA-N
MW543.75 g/mol
LogP7.29
Rot. Bonds4

About (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid

(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 71506839) has the molecular formula C35H45NO4 and a molecular weight of 543.75 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID71506839
Molecular FormulaC35H45NO4
Molecular Weight543.75 g/mol
Exact Mass543.33
IUPAC Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C22H27NO2.C13H18O2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1,11,13,16-18,24H,5-10,12H2,2-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t16-,17+,18+,20+,21+,22+;/m1./s1
InChIKeyBQZCQRANXDLIEX-HUOQUVLESA-N
XLogP7.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid with MolForge

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Related Compounds

sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
(1S,2R,13R,14S,17S,18S)-17-ethynyl-17-fluoro-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 10472378
(1S,2R,13R,14S,17S,18S)-17-ethynyl-2,17,18-trimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene
CID 147575812
(1S,2R,3R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-3,17-diol
CID 132917386
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hexadecanedioic acid
CID 173311016
(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
CID 90207051
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 94849207
2-[[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 4670963
(2S,3R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 51451266
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581768
2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 163077326

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 71506839) is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.CC(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is BQZCQRANXDLIEX-HUOQUVLESA-N. The full InChI is InChI=1S/C22H27NO2.C13H18O2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1,11,13,16-18,24H,5-10,12H2,2-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t16-,17+,18+,20+,21+,22+;/m1./s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid?
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 543.75 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 71506839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).