(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol

C27H44O4 — CID 44631367

IUPAC(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
SMILESCC(CO)CC[C@H]1OC2CC3C4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C2C1C
InChIInChI=1S/C27H44O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h6,15-16,18-25,28-30H,5,7-14H2,1-4H3/t15?,16?,18?,19?,20?,21-,22-,23-,24?,25?,26+,27+/m1/s1
InChIKeyOHWHALHIIBPHLP-LOVHVQBNSA-N
MW432.65 g/mol
LogP4.32
Rot. Bonds4

About (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol

(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol (PubChem CID 44631367) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol.

Molecular Properties

Compound Name(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
PubChem CID44631367
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol
SMILESCC(CO)CC[C@H]1OC2CC3C4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C2C1C
InChIInChI=1S/C27H44O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h6,15-16,18-25,28-30H,5,7-14H2,1-4H3/t15?,16?,18?,19?,20?,21-,22-,23-,24?,25?,26+,27+/m1/s1
InChIKeyOHWHALHIIBPHLP-LOVHVQBNSA-N
XLogP4.32
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol with MolForge

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Related Compounds

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-16-amino-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840374
[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] propanoate
CID 141078229
(7S,18S)-16-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
CID 70679524
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-azido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 70676010
(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
(1S,2S,6R,7S,9S,12S,13R)-6-[(3R)-3-(3-benzyltriazol-3-ium-1-yl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol bromide
CID 56942833
(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163036920

Frequently Asked Questions

What is the IUPAC name of (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol?
The IUPAC name of (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol (CID 44631367) is (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol.
What is the SMILES notation for (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol?
The canonical SMILES for (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol is CC(CO)CC[C@H]1OC2CC3C4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C2C1C.
What is the InChIKey of (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol?
The InChIKey is OHWHALHIIBPHLP-LOVHVQBNSA-N. The full InChI is InChI=1S/C27H44O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h6,15-16,18-25,28-30H,5,7-14H2,1-4H3/t15?,16?,18?,19?,20?,21-,22-,23-,24?,25?,26+,27+/m1/s1.
What are the key properties of (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol?
(6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol has a molecular weight of 432.65 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,9S,13R,15R,16R)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-15,16-diol is sourced from PubChem (CID 44631367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).