(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde

C24H34O6 — CID 166831666

IUPAC(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
SMILESCC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1
InChIInChI=1S/C24H34O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,10,12,15-17,19-23,26-27H,5-9,11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyUYSFJFXVKIGCBT-RLVKHCDVSA-N
MW418.53 g/mol
LogP2.53
Rot. Bonds2

About (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde

(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde (PubChem CID 166831666) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde.

Molecular Properties

Compound Name(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
PubChem CID166831666
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
SMILESCC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1
InChIInChI=1S/C24H34O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,10,12,15-17,19-23,26-27H,5-9,11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyUYSFJFXVKIGCBT-RLVKHCDVSA-N
XLogP2.53
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde with MolForge

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Related Compounds

(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
CID 166831628
(1R,5R,10R,16R,18R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
CID 5317179
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 171620800
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
CID 163062851
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
CID 162846741

Frequently Asked Questions

What is the IUPAC name of (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde?
The IUPAC name of (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde (CID 166831666) is (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde.
What is the SMILES notation for (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde?
The canonical SMILES for (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde is CC(C)C1=C2[C@H]3CC=C(C=O)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1.
What is the InChIKey of (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde?
The InChIKey is UYSFJFXVKIGCBT-RLVKHCDVSA-N. The full InChI is InChI=1S/C24H34O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,10,12,15-17,19-23,26-27H,5-9,11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1.
What are the key properties of (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde?
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde has a molecular weight of 418.53 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde is sourced from PubChem (CID 166831666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).