(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

C23H31NO6 — CID 118406740

IUPAC(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[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]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O
InChIInChI=1S/C23H31NO6/c1-12-10-22-11-23(12,29)6-5-14(22)13-9-15-18(26)21(2,20(28)30-15)16(13)17(22)19(27)24-7-3-4-8-25/h9,14-18,25-26,29H,1,3-8,10-11H2,2H3,(H,24,27)/t14-,15-,16+,17+,18-,21-,22-,23+/m0/s1
InChIKeyHOYREVIATRNQJY-MHEUMVOXSA-N
MW417.50 g/mol
LogP0.83
Rot. Bonds5

About (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide

(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (PubChem CID 118406740) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide
PubChem CID118406740
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[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]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O
InChIInChI=1S/C23H31NO6/c1-12-10-22-11-23(12,29)6-5-14(22)13-9-15-18(26)21(2,20(28)30-15)16(13)17(22)19(27)24-7-3-4-8-25/h9,14-18,25-26,29H,1,3-8,10-11H2,2H3,(H,24,27)/t14-,15-,16+,17+,18-,21-,22-,23+/m0/s1
InChIKeyHOYREVIATRNQJY-MHEUMVOXSA-N
XLogP0.83
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[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,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The IUPAC name of (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide (CID 118406740) is (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[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]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)NCCCCO)[C@H]2O.
What is the InChIKey of (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
The InChIKey is HOYREVIATRNQJY-MHEUMVOXSA-N. The full InChI is InChI=1S/C23H31NO6/c1-12-10-22-11-23(12,29)6-5-14(22)13-9-15-18(26)21(2,20(28)30-15)16(13)17(22)19(27)24-7-3-4-8-25/h9,14-18,25-26,29H,1,3-8,10-11H2,2H3,(H,24,27)/t14-,15-,16+,17+,18-,21-,22-,23+/m0/s1.
What are the key properties of (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide?
(1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7S,10R,13R,17R)-13,17-dihydroxy-N-(4-hydroxybutyl)-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxamide is sourced from PubChem (CID 118406740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).