(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol

C31H48O4 — CID 163030669

IUPAC(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
SMILESC=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3OC
InChIInChI=1S/C31H48O4/c1-17(2)23-19-15-18(3)24-27(6)13-14-30-16-29(30)12-11-22(32)26(4,5)20(29)9-10-21(30)28(27,7)25(33-8)31(24,34-19)35-23/h18-25,32H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29-,30+,31+/m1/s1
InChIKeyZXZGAOUJNZOUEW-VLHNOEEOSA-N
MW484.72 g/mol
LogP6.12
Rot. Bonds2

About (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol

(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol (PubChem CID 163030669) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
PubChem CID163030669
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol
SMILESC=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3OC
InChIInChI=1S/C31H48O4/c1-17(2)23-19-15-18(3)24-27(6)13-14-30-16-29(30)12-11-22(32)26(4,5)20(29)9-10-21(30)28(27,7)25(33-8)31(24,34-19)35-23/h18-25,32H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29-,30+,31+/m1/s1
InChIKeyZXZGAOUJNZOUEW-VLHNOEEOSA-N
XLogP6.12
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol with MolForge

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Related Compounds

3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 162855051
(2R,3S,4R,9S,12R,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 91014733
(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10556346
(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 45048779
[2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
CID 85320078
(2S,3R,4S,5S)-2-[[(1S,2R,3S,4S,7S,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163006193
2-[(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 162854910
[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 10349862
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
CID 163010825
(1S,2R,3S,4R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-one
CID 163127215
(2R,3S,4R,5S)-2-[[(1S,2S,3S,4S,7R,9S,12R,14S,17R,18S,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163088555
(2S,3R,4S,5R)-2-[[(2R,3S,7R,9S,12R,14S,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 53467380

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol?
The IUPAC name of (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol (CID 163030669) is (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol.
What is the SMILES notation for (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol?
The canonical SMILES for (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol is C=C(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3OC.
What is the InChIKey of (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol?
The InChIKey is ZXZGAOUJNZOUEW-VLHNOEEOSA-N. The full InChI is InChI=1S/C31H48O4/c1-17(2)23-19-15-18(3)24-27(6)13-14-30-16-29(30)12-11-22(32)26(4,5)20(29)9-10-21(30)28(27,7)25(33-8)31(24,34-19)35-23/h18-25,32H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22+,23-,24-,25-,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol?
(1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol has a molecular weight of 484.72 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,7S,9S,12R,14S,17R,18R,19R,21R,22R)-2-methoxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-ol is sourced from PubChem (CID 163030669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).