[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate

C32H50O6 — CID 90662016

IUPAC[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=O)[C@]34C[C@@]5(C)C([C@@H](C)CCCC(C)C)CC[C@@]5(C)[C@](O)(O3)C(=O)[C@H]4C2C1(C)C
InChIInChI=1S/C32H50O6/c1-18(2)11-10-12-19(3)21-13-16-30(9)29(21,8)17-31-23(25(34)32(30,36)38-31)24-27(5,6)22(37-20(4)33)14-15-28(24,7)26(31)35/h18-19,21-24,36H,10-17H2,1-9H3/t19-,21?,22+,23+,24?,28+,29-,30+,31+,32+/m0/s1
InChIKeyPGYZEUKBMCWBFW-PPZKKZIESA-N
MW530.75 g/mol
LogP5.87
Rot. Bonds6

About [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate

[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate (PubChem CID 90662016) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate
PubChem CID90662016
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=O)[C@]34C[C@@]5(C)C([C@@H](C)CCCC(C)C)CC[C@@]5(C)[C@](O)(O3)C(=O)[C@H]4C2C1(C)C
InChIInChI=1S/C32H50O6/c1-18(2)11-10-12-19(3)21-13-16-30(9)29(21,8)17-31-23(25(34)32(30,36)38-31)24-27(5,6)22(37-20(4)33)14-15-28(24,7)26(31)35/h18-19,21-24,36H,10-17H2,1-9H3/t19-,21?,22+,23+,24?,28+,29-,30+,31+,32+/m0/s1
InChIKeyPGYZEUKBMCWBFW-PPZKKZIESA-N
XLogP5.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
[9,17-dibromo-2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 4868298
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22296960
[(1S,2S,5S,7S,9S,10R,11S,14R,15R,17S)-9-acetyloxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl] acetate
CID 102167095
(5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-4,4,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,5,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 22296796
[2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 635503
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239871

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate?
The IUPAC name of [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate (CID 90662016) is [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate.
What is the SMILES notation for [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate?
The canonical SMILES for [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=O)[C@]34C[C@@]5(C)C([C@@H](C)CCCC(C)C)CC[C@@]5(C)[C@](O)(O3)C(=O)[C@H]4C2C1(C)C.
What is the InChIKey of [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate?
The InChIKey is PGYZEUKBMCWBFW-PPZKKZIESA-N. The full InChI is InChI=1S/C32H50O6/c1-18(2)11-10-12-19(3)21-13-16-30(9)29(21,8)17-31-23(25(34)32(30,36)38-31)24-27(5,6)22(37-20(4)33)14-15-28(24,7)26(31)35/h18-19,21-24,36H,10-17H2,1-9H3/t19-,21?,22+,23+,24?,28+,29-,30+,31+,32+/m0/s1.
What are the key properties of [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate?
[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate has a molecular weight of 530.75 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate is sourced from PubChem (CID 90662016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).