(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

C24H33NO5 — CID 138655524

IUPAC(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2CC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O
InChIInChI=1S/C24H33NO5/c1-13-11-23-12-24(13,30)6-5-16(23)15-9-14-10-17(27)22(2,20(14)28)18(15)19(23)21(29)25-7-3-4-8-26/h9,14,16,18-20,26,28,30H,1,3-8,10-12H2,2H3,(H,25,29)/t14-,16-,18+,19+,20-,22-,23-,24-/m0/s1
InChIKeyWEAJXDGACJRICS-WXYDPBAISA-N
MW415.53 g/mol
LogP1.49
Rot. Bonds5

About (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (PubChem CID 138655524) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
PubChem CID138655524
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2CC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O
InChIInChI=1S/C24H33NO5/c1-13-11-23-12-24(13,30)6-5-16(23)15-9-14-10-17(27)22(2,20(14)28)18(15)19(23)21(29)25-7-3-4-8-26/h9,14,16,18-20,26,28,30H,1,3-8,10-12H2,2H3,(H,25,29)/t14-,16-,18+,19+,20-,22-,23-,24-/m0/s1
InChIKeyWEAJXDGACJRICS-WXYDPBAISA-N
XLogP1.49
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The IUPAC name of (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (CID 138655524) is (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@H]2CC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The InChIKey is WEAJXDGACJRICS-WXYDPBAISA-N. The full InChI is InChI=1S/C24H33NO5/c1-13-11-23-12-24(13,30)6-5-16(23)15-9-14-10-17(27)22(2,20(14)28)18(15)19(23)21(29)25-7-3-4-8-26/h9,14,16,18-20,26,28,30H,1,3-8,10-12H2,2H3,(H,25,29)/t14-,16-,18+,19+,20-,22-,23-,24-/m0/s1.
What are the key properties of (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
(1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7R,10R,13S,17S)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxopentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide is sourced from PubChem (CID 138655524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).