(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

C30H49BrO2 — CID 124865369

IUPAC(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](Br)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3
InChIInChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,27-,28-,29-,30+/m1/s1
InChIKeyKJMGDBGFBNCRQT-LEVNDHNQSA-N
MW521.62 g/mol
LogP7.61
Rot. Bonds

About (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol

(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (PubChem CID 124865369) has the molecular formula C30H49BrO2 and a molecular weight of 521.62 g/mol. Its IUPAC name is (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.

Molecular Properties

Compound Name(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
PubChem CID124865369
Molecular FormulaC30H49BrO2
Molecular Weight521.62 g/mol
Exact Mass520.29
IUPAC Name(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](Br)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3
InChIInChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,27-,28-,29-,30+/m1/s1
InChIKeyKJMGDBGFBNCRQT-LEVNDHNQSA-N
XLogP7.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol with MolForge

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Related Compounds

(1R,4R,5R,8R,10S,11S,13R,14S,17S,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 11944882
(1R,4R,5R,13S,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol
CID 70121738
molecular hydrogen;(1R,4R,5R,10S,13R,19R)-N,4,5,9,9,13,20,20-octamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-amine
CID 145097857
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid
CID 25132412
(1R,4R,5R,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11-dione
CID 91384325
(1S,4S,5S,8R,14R,15S,18R,19S,20S)-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[18.3.2.01,19.04,18.05,15.08,14]pentacosan-11-one
CID 11944909
[(1R,4R,5R,8R,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 95371401
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The IUPAC name of (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol (CID 124865369) is (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol.
What is the SMILES notation for (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The canonical SMILES for (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](Br)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3.
What is the InChIKey of (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
The InChIKey is KJMGDBGFBNCRQT-LEVNDHNQSA-N. The full InChI is InChI=1S/C30H49BrO2/c1-25(2)12-14-30-15-13-28(6)18(22(30)24(25)33-17-30)8-9-21-27(5)16-19(32)23(31)26(3,4)20(27)10-11-29(21,28)7/h18-24,32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,27-,28-,29-,30+/m1/s1.
What are the key properties of (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol?
(1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol has a molecular weight of 521.62 g/mol, XLogP of 7.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8R,10R,11S,13S,14R,17R,18S,19R)-10-bromo-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ol is sourced from PubChem (CID 124865369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).