(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol

C30H46O5 — CID 10345326

IUPAC(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol
SMILESC[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)C5CC=C4[C@]1(C)[C@H]3O
InChIInChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18?,20+,21-,22-,23-,26-,27-,28-,29+,30+/m1/s1
InChIKeyVFWGQUZLHBLDFF-HMAWQFAOSA-N
MW486.69 g/mol
LogP4.58
Rot. Bonds1

About (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol

(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol (PubChem CID 10345326) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol.

Molecular Properties

Compound Name(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol
PubChem CID10345326
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol
SMILESC[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)C5CC=C4[C@]1(C)[C@H]3O
InChIInChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18?,20+,21-,22-,23-,26-,27-,28-,29+,30+/m1/s1
InChIKeyVFWGQUZLHBLDFF-HMAWQFAOSA-N
XLogP4.58
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol with MolForge

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Related Compounds

2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
CID 163189355
(1S,2R,3R,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-en-9-one
CID 10368076
(2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 100936506
(2S,3R,4S,5S)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 163186526
(2S,3R,4S,5R)-2-[[(1R,2S,3R,7R,9S,12R,14R,17S,18S,19R,21S,22R)-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]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
CID 162976749
(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
[(1S)-2-hydroxy-2-methyl-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]propyl] acetate
CID 100936498
(1S,2R,3S,4R,7R,9S,12R,13R,14S,17R,19R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,13,17,19-hexamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
CID 163809471
(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
(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
CID 171336765
[(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
CID 71533303
(1R,3S,4S,5R,6R,7R,9S,12R,14S,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-5,6,9-triol
CID 14376709

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol?
The IUPAC name of (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol (CID 10345326) is (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol.
What is the SMILES notation for (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol?
The canonical SMILES for (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol is C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)C5CC=C4[C@]1(C)[C@H]3O.
What is the InChIKey of (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol?
The InChIKey is VFWGQUZLHBLDFF-HMAWQFAOSA-N. The full InChI is InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18?,20+,21-,22-,23-,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol?
(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol has a molecular weight of 486.69 g/mol, XLogP of 4.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-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]tetracos-4-ene-2,9-diol is sourced from PubChem (CID 10345326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).