[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate

C25H37NO3 — CID 11383997

IUPAC[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate
SMILESC=C1[C@@H](O)[C@@]23CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)C2C[C@@H]1[C@H](OC(=O)C(C)CC)C3
InChIInChI=1S/C25H37NO3/c1-5-15(2)22(28)29-18-12-24-10-7-19-23(4)8-6-9-25(19,14-26-13-23)20(24)11-17(18)16(3)21(24)27/h14-15,17-21,27H,3,5-13H2,1-2,4H3/t15?,17-,18+,19+,20?,21+,23+,24+,25-/m0/s1
InChIKeyAQVYWRVHIGOREX-GJLMGJMNSA-N
MW399.58 g/mol
LogP4.56
Rot. Bonds3

About [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate

[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate (PubChem CID 11383997) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate
PubChem CID11383997
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate
SMILESC=C1[C@@H](O)[C@@]23CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)C2C[C@@H]1[C@H](OC(=O)C(C)CC)C3
InChIInChI=1S/C25H37NO3/c1-5-15(2)22(28)29-18-12-24-10-7-19-23(4)8-6-9-25(19,14-26-13-23)20(24)11-17(18)16(3)21(24)27/h14-15,17-21,27H,3,5-13H2,1-2,4H3/t15?,17-,18+,19+,20?,21+,23+,24+,25-/m0/s1
InChIKeyAQVYWRVHIGOREX-GJLMGJMNSA-N
XLogP4.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate with MolForge

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Related Compounds

(1S,2R,4R,6S,7R,10R,11S)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 98475340
(7S,10R)-3-hydroxy-11-methyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-ene-5,18-dione
CID 146166127
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
CID 91552428
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,12R,13R,15R)-12,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162995422
(1S,2S,6S,7S,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol
CID 135901081
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azoniapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-6-ol chloride
CID 53461792
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
(1,2,2,5-tetramethylcyclopentyl) 2-methylbutanoate
CID 18731038
(1R,4S,5R,9R,10S,11S,13S,15R)-11-(4-bromobenzoyl)oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 71740710
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate?
The IUPAC name of [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate (CID 11383997) is [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate is C=C1[C@@H](O)[C@@]23CC[C@@H]4[C@]5(C)CCC[C@@]4(C=NC5)C2C[C@@H]1[C@H](OC(=O)C(C)CC)C3.
What is the InChIKey of [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate?
The InChIKey is AQVYWRVHIGOREX-GJLMGJMNSA-N. The full InChI is InChI=1S/C25H37NO3/c1-5-15(2)22(28)29-18-12-24-10-7-19-23(4)8-6-9-25(19,14-26-13-23)20(24)11-17(18)16(3)21(24)27/h14-15,17-21,27H,3,5-13H2,1-2,4H3/t15?,17-,18+,19+,20?,21+,23+,24+,25-/m0/s1.
What are the key properties of [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate?
[(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate has a molecular weight of 399.58 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,7R,10R,11S,18R)-18-hydroxy-11-methyl-19-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadec-13-en-5-yl] 2-methylbutanoate is sourced from PubChem (CID 11383997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).