[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

C32H52Br2O3 — CID 4868298

IUPAC[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
SMILESCC(=O)OC1CCC2(C)C(CC(Br)C34OC23C(Br)CC2(C)C(C(C)CCCC(C)C)CCC24C)C1(C)C
InChIInChI=1S/C32H52Br2O3/c1-19(2)11-10-12-20(3)22-13-16-30(9)29(22,8)18-25(34)31-28(7)15-14-26(36-21(4)35)27(5,6)23(28)17-24(33)32(30,31)37-31/h19-20,22-26H,10-18H2,1-9H3
InChIKeyIYZCDAVOZFPQJN-UHFFFAOYSA-N
MW644.57 g/mol
LogP9.09
Rot. Bonds6

About [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

[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 (PubChem CID 4868298) has the molecular formula C32H52Br2O3 and a molecular weight of 644.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4868298
Molecular FormulaC32H52Br2O3
Molecular Weight644.57 g/mol
Exact Mass642.23
IUPAC Name[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
SMILESCC(=O)OC1CCC2(C)C(CC(Br)C34OC23C(Br)CC2(C)C(C(C)CCCC(C)C)CCC24C)C1(C)C
InChIInChI=1S/C32H52Br2O3/c1-19(2)11-10-12-20(3)22-13-16-30(9)29(22,8)18-25(34)31-28(7)15-14-26(36-21(4)35)27(5,6)23(28)17-24(33)32(30,31)37-31/h19-20,22-26H,10-18H2,1-9H3
InChIKeyIYZCDAVOZFPQJN-UHFFFAOYSA-N
XLogP9.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [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 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
[(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
[(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
[(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
[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)-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
[(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
[(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
(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
[(3S,5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-7-nitrosooxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22297013

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CCC2(C)C(CC(Br)C34OC23C(Br)CC2(C)C(C(C)CCCC(C)C)CCC24C)C1(C)C.
What is the InChIKey of [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?
The InChIKey is IYZCDAVOZFPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52Br2O3/c1-19(2)11-10-12-20(3)22-13-16-30(9)29(22,8)18-25(34)31-28(7)15-14-26(36-21(4)35)27(5,6)23(28)17-24(33)32(30,31)37-31/h19-20,22-26H,10-18H2,1-9H3.
What are the key properties of [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?
[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 has a molecular weight of 644.57 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4868298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).